2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone

C230H309N39O8S8 — CID 159663491

IUPAC2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone
SMILESCCCN(CCC1CCC(CC(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc(-n3ccnc3)c2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc(-n3cncn3)c2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc3cnccc23)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2ccccc2-n2cccn2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cn(C)c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/3C29H39N5OS.C29H40N4OS.2C29H38N4OS.2C28H38N6OS/c1-2-16-33(25-12-13-26-28(20-25)36-29(30)32-26)18-14-21-4-6-22(7-5-21)19-27(35)23-8-10-24(11-9-23)34-17-3-15-31-34;1-2-16-33(23-12-13-25-28(20-23)36-29(30)32-25)18-14-21-8-10-22(11-9-21)19-27(35)24-6-3-4-7-26(24)34-17-5-15-31-34;1-2-14-33(25-10-11-26-28(19-25)36-29(30)32-26)15-12-21-6-8-22(9-7-21)17-27(35)23-4-3-5-24(18-23)34-16-13-31-20-34;1-3-15-33(22-12-13-25-28(18-22)35-29(30)31-25)16-14-20-8-10-21(11-9-20)17-27(34)24-19-32(2)26-7-5-4-6-23(24)26;1-2-16-33(22-12-13-26-28(19-22)35-29(30)32-26)17-14-20-8-10-21(11-9-20)18-27(34)24-5-3-7-25-23(24)6-4-15-31-25;1-2-15-33(23-10-11-26-28(18-23)35-29(30)32-26)16-13-20-6-8-21(9-7-20)17-27(34)25-5-3-4-22-19-31-14-12-24(22)25;1-2-14-33(24-11-12-25-27(17-24)36-28(29)32-25)15-13-20-3-5-21(6-4-20)16-26(35)22-7-9-23(10-8-22)34-19-30-18-31-34;1-2-13-33(23-10-11-25-27(17-23)36-28(29)32-25)14-12-20-6-8-21(9-7-20)15-26(35)22-4-3-5-24(16-22)34-19-30-18-31-34/h3,8-11,15,17,21-22,25H,2,4-7,12-14,16,18-20H2,1H3,(H2,30,32);3-7,15,17,21-23H,2,8-14,16,18-20H2,1H3,(H2,30,32);3-5,13,16,18,20-22,25H,2,6-12,14-15,17,19H2,1H3,(H2,30,32);4-7,19-22H,3,8-18H2,1-2H3,(H2,30,31);3-7,15,20-22H,2,8-14,16-19H2,1H3,(H2,30,32);3-5,12,14,19-21,23H,2,6-11,13,15-18H2,1H3,(H2,30,32);7-10,18-21,24H,2-6,11-17H2,1H3,(H2,29,32);3-5,16,18-21,23H,2,6-15,17H2,1H3,(H2,29,32)/t21?,22?,25-;21?,22?,23-;21?,22?,25-;2*20?,21?,22-;20?,21?,23-;20?,21?,24-;20?,21?,23-/m00000000/s1
InChIKeyMTCMWFMMWZKFRK-GFGJAYEUSA-N
MW4004.80 g/mol
LogP47.42
Rot. Bonds77

About 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone

2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone (PubChem CID 159663491) has the molecular formula C230H309N39O8S8 and a molecular weight of 4004.80 g/mol. Its IUPAC name is 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone
PubChem CID159663491
Molecular FormulaC230H309N39O8S8
Molecular Weight4004.80 g/mol
Exact Mass4001.27
IUPAC Name2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone
SMILESCCCN(CCC1CCC(CC(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc(-n3ccnc3)c2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc(-n3cncn3)c2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc3cnccc23)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2ccccc2-n2cccn2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cn(C)c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/3C29H39N5OS.C29H40N4OS.2C29H38N4OS.2C28H38N6OS/c1-2-16-33(25-12-13-26-28(20-25)36-29(30)32-26)18-14-21-4-6-22(7-5-21)19-27(35)23-8-10-24(11-9-23)34-17-3-15-31-34;1-2-16-33(23-12-13-25-28(20-23)36-29(30)32-25)18-14-21-8-10-22(11-9-21)19-27(35)24-6-3-4-7-26(24)34-17-5-15-31-34;1-2-14-33(25-10-11-26-28(19-25)36-29(30)32-26)15-12-21-6-8-22(9-7-21)17-27(35)23-4-3-5-24(18-23)34-16-13-31-20-34;1-3-15-33(22-12-13-25-28(18-22)35-29(30)31-25)16-14-20-8-10-21(11-9-20)17-27(34)24-19-32(2)26-7-5-4-6-23(24)26;1-2-16-33(22-12-13-26-28(19-22)35-29(30)32-26)17-14-20-8-10-21(11-9-20)18-27(34)24-5-3-7-25-23(24)6-4-15-31-25;1-2-15-33(23-10-11-26-28(18-23)35-29(30)32-26)16-13-20-6-8-21(9-7-20)17-27(34)25-5-3-4-22-19-31-14-12-24(22)25;1-2-14-33(24-11-12-25-27(17-24)36-28(29)32-25)15-13-20-3-5-21(6-4-20)16-26(35)22-7-9-23(10-8-22)34-19-30-18-31-34;1-2-13-33(23-10-11-25-27(17-23)36-28(29)32-25)14-12-20-6-8-21(9-7-20)15-26(35)22-4-3-5-24(16-22)34-19-30-18-31-34/h3,8-11,15,17,21-22,25H,2,4-7,12-14,16,18-20H2,1H3,(H2,30,32);3-7,15,17,21-23H,2,8-14,16,18-20H2,1H3,(H2,30,32);3-5,13,16,18,20-22,25H,2,6-12,14-15,17,19H2,1H3,(H2,30,32);4-7,19-22H,3,8-18H2,1-2H3,(H2,30,31);3-7,15,20-22H,2,8-14,16-19H2,1H3,(H2,30,32);3-5,12,14,19-21,23H,2,6-11,13,15-18H2,1H3,(H2,30,32);7-10,18-21,24H,2-6,11-17H2,1H3,(H2,29,32);3-5,16,18-21,23H,2,6-15,17H2,1H3,(H2,29,32)/t21?,22?,25-;21?,22?,23-;21?,22?,25-;2*20?,21?,22-;20?,21?,23-;20?,21?,24-;20?,21?,23-/m00000000/s1
InChIKeyMTCMWFMMWZKFRK-GFGJAYEUSA-N
XLogP47.42
TPSA619.35 Ų
H-Bond Donors8
H-Bond Acceptors55
Rotatable Bonds77
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004004.80
LogP ≤ 547.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1055

Analyze 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone (CID 159663491) is 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone is CCCN(CCC1CCC(CC(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc(-n3ccnc3)c2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc(-n3cncn3)c2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc3cnccc23)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2ccccc2-n2cccn2)CC1)[C@H]1CCc2nc(N)sc2C1.CCCN(CCC1CCC(CC(=O)c2cn(C)c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone?
The InChIKey is MTCMWFMMWZKFRK-GFGJAYEUSA-N. The full InChI is InChI=1S/3C29H39N5OS.C29H40N4OS.2C29H38N4OS.2C28H38N6OS/c1-2-16-33(25-12-13-26-28(20-25)36-29(30)32-26)18-14-21-4-6-22(7-5-21)19-27(35)23-8-10-24(11-9-23)34-17-3-15-31-34;1-2-16-33(23-12-13-25-28(20-23)36-29(30)32-25)18-14-21-8-10-22(11-9-21)19-27(35)24-6-3-4-7-26(24)34-17-5-15-31-34;1-2-14-33(25-10-11-26-28(19-25)36-29(30)32-26)15-12-21-6-8-22(9-7-21)17-27(35)23-4-3-5-24(18-23)34-16-13-31-20-34;1-3-15-33(22-12-13-25-28(18-22)35-29(30)31-25)16-14-20-8-10-21(11-9-20)17-27(34)24-19-32(2)26-7-5-4-6-23(24)26;1-2-16-33(22-12-13-26-28(19-22)35-29(30)32-26)17-14-20-8-10-21(11-9-20)18-27(34)24-5-3-7-25-23(24)6-4-15-31-25;1-2-15-33(23-10-11-26-28(18-23)35-29(30)32-26)16-13-20-6-8-21(9-7-20)17-27(34)25-5-3-4-22-19-31-14-12-24(22)25;1-2-14-33(24-11-12-25-27(17-24)36-28(29)32-25)15-13-20-3-5-21(6-4-20)16-26(35)22-7-9-23(10-8-22)34-19-30-18-31-34;1-2-13-33(23-10-11-25-27(17-23)36-28(29)32-25)14-12-20-6-8-21(9-7-20)15-26(35)22-4-3-5-24(16-22)34-19-30-18-31-34/h3,8-11,15,17,21-22,25H,2,4-7,12-14,16,18-20H2,1H3,(H2,30,32);3-7,15,17,21-23H,2,8-14,16,18-20H2,1H3,(H2,30,32);3-5,13,16,18,20-22,25H,2,6-12,14-15,17,19H2,1H3,(H2,30,32);4-7,19-22H,3,8-18H2,1-2H3,(H2,30,31);3-7,15,20-22H,2,8-14,16-19H2,1H3,(H2,30,32);3-5,12,14,19-21,23H,2,6-11,13,15-18H2,1H3,(H2,30,32);7-10,18-21,24H,2-6,11-17H2,1H3,(H2,29,32);3-5,16,18-21,23H,2,6-15,17H2,1H3,(H2,29,32)/t21?,22?,25-;21?,22?,23-;21?,22?,25-;2*20?,21?,22-;20?,21?,23-;20?,21?,24-;20?,21?,23-/m00000000/s1.
What are the key properties of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone?
2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone has a molecular weight of 4004.80 g/mol, XLogP of 47.42, 77 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(3-imidazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-isoquinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(1-methylindol-3-yl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(2-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(4-pyrazol-1-ylphenyl)ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanone;2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 159663491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).