[4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride

C231H224Cl9F3N42O11S9 — CID 158993873

IUPAC[4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCN1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.COc1ccc(C2=CCNCC2)cc1Cc1nccc(Cc2ccc3ncsc3c2)n1.Cl.NC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NC1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.NCC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NCC1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.O=C(CCC1CCNCC1)c1ccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)cc1.O=C(O)C(F)(F)F.O=C(c1cccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)c1)N1CCCCC1
InChIInChI=1S/C27H27ClN4OS.2C26H26ClN5OS.4C25H24ClN5OS.C25H23ClN4OS.C25H24N4OS.C2HF3O2.ClH/c28-22-16-30-27(32-24(22)13-20-3-7-23-26(14-20)34-17-31-23)15-19-1-5-21(6-2-19)25(33)8-4-18-9-11-29-12-10-18;27-21-15-29-25(31-23(21)11-19-3-6-22-24(12-19)34-16-30-22)13-17-1-4-20(5-2-17)26(33)32-9-7-18(14-28)8-10-32;27-21-15-29-25(31-23(21)11-19-4-5-22-24(12-19)34-16-30-22)13-18-2-1-3-20(10-18)26(33)32-8-6-17(14-28)7-9-32;2*26-20-14-28-24(30-22(20)11-17-3-6-21-23(12-17)33-15-29-21)13-16-1-4-18(5-2-16)25(32)31-9-7-19(27)8-10-31;1-30-7-9-31(10-8-30)25(32)19-4-2-3-17(11-19)14-24-27-15-20(26)22(29-24)12-18-5-6-21-23(13-18)33-16-28-21;26-20-14-28-24(30-22(20)11-17-4-5-21-23(12-17)33-15-29-21)13-16-2-1-3-18(10-16)25(32)31-8-6-19(27)7-9-31;26-20-15-27-24(29-22(20)12-18-7-8-21-23(13-18)32-16-28-21)14-17-5-4-6-19(11-17)25(31)30-9-2-1-3-10-30;1-30-23-5-3-19(18-6-9-26-10-7-18)14-20(23)15-25-27-11-8-21(29-25)12-17-2-4-22-24(13-17)31-16-28-22;3-2(4,5)1(6)7;/h1-3,5-7,14,16-18,29H,4,8-13,15H2;1-6,12,15-16,18H,7-11,13-14,28H2;1-5,10,12,15-17H,6-9,11,13-14,28H2;2*1-6,12,14-15,19H,7-11,13,27H2;2-6,11,13,15-16H,7-10,12,14H2,1H3;1-5,10,12,14-15,19H,6-9,11,13,27H2;4-8,11,13,15-16H,1-3,9-10,12,14H2;2-6,8,11,13-14,16,26H,7,9-10,12,15H2,1H3;(H,6,7);1H
InChIKeyFOKRESRSDKAEFY-UHFFFAOYSA-N
MW4429.29 g/mol
LogP44.37
Rot. Bonds51

About [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride

[4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 158993873) has the molecular formula C231H224Cl9F3N42O11S9 and a molecular weight of 4429.29 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID158993873
Molecular FormulaC231H224Cl9F3N42O11S9
Molecular Weight4429.29 g/mol
Exact Mass4421.29
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCN1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.COc1ccc(C2=CCNCC2)cc1Cc1nccc(Cc2ccc3ncsc3c2)n1.Cl.NC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NC1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.NCC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NCC1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.O=C(CCC1CCNCC1)c1ccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)cc1.O=C(O)C(F)(F)F.O=C(c1cccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)c1)N1CCCCC1
InChIInChI=1S/C27H27ClN4OS.2C26H26ClN5OS.4C25H24ClN5OS.C25H23ClN4OS.C25H24N4OS.C2HF3O2.ClH/c28-22-16-30-27(32-24(22)13-20-3-7-23-26(14-20)34-17-31-23)15-19-1-5-21(6-2-19)25(33)8-4-18-9-11-29-12-10-18;27-21-15-29-25(31-23(21)11-19-3-6-22-24(12-19)34-16-30-22)13-17-1-4-20(5-2-17)26(33)32-9-7-18(14-28)8-10-32;27-21-15-29-25(31-23(21)11-19-4-5-22-24(12-19)34-16-30-22)13-18-2-1-3-20(10-18)26(33)32-8-6-17(14-28)7-9-32;2*26-20-14-28-24(30-22(20)11-17-3-6-21-23(12-17)33-15-29-21)13-16-1-4-18(5-2-16)25(32)31-9-7-19(27)8-10-31;1-30-7-9-31(10-8-30)25(32)19-4-2-3-17(11-19)14-24-27-15-20(26)22(29-24)12-18-5-6-21-23(13-18)33-16-28-21;26-20-14-28-24(30-22(20)11-17-4-5-21-23(12-17)33-15-29-21)13-16-2-1-3-18(10-16)25(32)31-8-6-19(27)7-9-31;26-20-15-27-24(29-22(20)12-18-7-8-21-23(13-18)32-16-28-21)14-17-5-4-6-19(11-17)25(31)30-9-2-1-3-10-30;1-30-23-5-3-19(18-6-9-26-10-7-18)14-20(23)15-25-27-11-8-21(29-25)12-17-2-4-22-24(13-17)31-16-28-22;3-2(4,5)1(6)7;/h1-3,5-7,14,16-18,29H,4,8-13,15H2;1-6,12,15-16,18H,7-11,13-14,28H2;1-5,10,12,15-17H,6-9,11,13-14,28H2;2*1-6,12,14-15,19H,7-11,13,27H2;2-6,11,13,15-16H,7-10,12,14H2,1H3;1-5,10,12,14-15,19H,6-9,11,13,27H2;4-8,11,13,15-16H,1-3,9-10,12,14H2;2-6,8,11,13-14,16,26H,7,9-10,12,15H2,1H3;(H,6,7);1H
InChIKeyFOKRESRSDKAEFY-UHFFFAOYSA-N
XLogP44.37
TPSA711.20 Ų
H-Bond Donors8
H-Bond Acceptors54
Rotatable Bonds51
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004429.29
LogP ≤ 544.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1054

Analyze [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride (CID 158993873) is [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride is CN1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.COc1ccc(C2=CCNCC2)cc1Cc1nccc(Cc2ccc3ncsc3c2)n1.Cl.NC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NC1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.NCC1CCN(C(=O)c2ccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)cc2)CC1.NCC1CCN(C(=O)c2cccc(Cc3ncc(Cl)c(Cc4ccc5ncsc5c4)n3)c2)CC1.O=C(CCC1CCNCC1)c1ccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)cc1.O=C(O)C(F)(F)F.O=C(c1cccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)c1)N1CCCCC1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is FOKRESRSDKAEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4OS.2C26H26ClN5OS.4C25H24ClN5OS.C25H23ClN4OS.C25H24N4OS.C2HF3O2.ClH/c28-22-16-30-27(32-24(22)13-20-3-7-23-26(14-20)34-17-31-23)15-19-1-5-21(6-2-19)25(33)8-4-18-9-11-29-12-10-18;27-21-15-29-25(31-23(21)11-19-3-6-22-24(12-19)34-16-30-22)13-17-1-4-20(5-2-17)26(33)32-9-7-18(14-28)8-10-32;27-21-15-29-25(31-23(21)11-19-4-5-22-24(12-19)34-16-30-22)13-18-2-1-3-20(10-18)26(33)32-8-6-17(14-28)7-9-32;2*26-20-14-28-24(30-22(20)11-17-3-6-21-23(12-17)33-15-29-21)13-16-1-4-18(5-2-16)25(32)31-9-7-19(27)8-10-31;1-30-7-9-31(10-8-30)25(32)19-4-2-3-17(11-19)14-24-27-15-20(26)22(29-24)12-18-5-6-21-23(13-18)33-16-28-21;26-20-14-28-24(30-22(20)11-17-4-5-21-23(12-17)33-15-29-21)13-16-2-1-3-18(10-16)25(32)31-8-6-19(27)7-9-31;26-20-15-27-24(29-22(20)12-18-7-8-21-23(13-18)32-16-28-21)14-17-5-4-6-19(11-17)25(31)30-9-2-1-3-10-30;1-30-23-5-3-19(18-6-9-26-10-7-18)14-20(23)15-25-27-11-8-21(29-25)12-17-2-4-22-24(13-17)31-16-28-22;3-2(4,5)1(6)7;/h1-3,5-7,14,16-18,29H,4,8-13,15H2;1-6,12,15-16,18H,7-11,13-14,28H2;1-5,10,12,15-17H,6-9,11,13-14,28H2;2*1-6,12,14-15,19H,7-11,13,27H2;2-6,11,13,15-16H,7-10,12,14H2,1H3;1-5,10,12,14-15,19H,6-9,11,13,27H2;4-8,11,13,15-16H,1-3,9-10,12,14H2;2-6,8,11,13-14,16,26H,7,9-10,12,15H2,1H3;(H,6,7);1H.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride?
[4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 4429.29 g/mol, XLogP of 44.37, 51 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone;bis((4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]methanone);[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-piperidin-1-ylmethanone;1-[4-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]phenyl]-3-piperidin-4-ylpropan-1-one;6-[[2-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]pyrimidin-4-yl]methyl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 158993873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).