1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

C156H203F15N20O17S7 — CID 159357380

IUPAC1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1c(F)cccc1C(=O)CC1CCC(CCN2CCc3nc(OCC(C)(F)F)sc3CC2)OC1.Cc1ncc(C=CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)cn1.Cc1ncc(CC(=O)CC2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)OC2)s1.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1.Cn1cc2cc(CC(=O)CC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)ccc2n1.Cn1ncc2cc(CC(=O)CC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)ccc21
InChIInChI=1S/2C28H36F2N4O3S.C26H33F3N4O2S.C26H33F3N2O3S.C24H32F3N3O3S.C24H33F2N3O3S2/c1-28(29,30)18-37-27-32-24-8-11-34(12-9-26(24)38-27)10-7-23-5-3-20(17-36-23)15-22(35)14-19-4-6-25-21(13-19)16-31-33(25)2;1-28(29,30)18-37-27-31-25-8-11-34(12-9-26(25)38-27)10-7-23-5-3-20(17-36-23)15-22(35)14-19-4-6-24-21(13-19)16-33(2)32-24;1-18-30-15-20(16-31-18)2-3-21(34)14-19-4-8-26(29,9-5-19)10-13-33-11-6-22-23(7-12-33)36-25(32-22)35-17-24(27)28;1-17-20(4-3-5-21(17)27)23(32)14-18-6-7-19(33-15-18)8-11-31-12-9-22-24(10-13-31)35-25(30-22)34-16-26(2,28)29;1-16-28-14-19(33-16)13-18(31)12-17-2-6-24(27,7-3-17)8-11-30-9-4-20-21(5-10-30)34-23(29-20)32-15-22(25)26;1-16-27-13-20(33-16)12-18(30)11-17-3-4-19(31-14-17)5-8-29-9-6-21-22(7-10-29)34-23(28-21)32-15-24(2,25)26/h2*4,6,13,16,20,23H,3,5,7-12,14-15,17-18H2,1-2H3;2-3,15-16,19,24H,4-14,17H2,1H3;3-5,18-19H,6-16H2,1-2H3;14,17,22H,2-13,15H2,1H3;13,17,19H,3-12,14-15H2,1-2H3
InChIKeyLICFODUDKGSNOJ-UHFFFAOYSA-N
MW3139.90 g/mol
LogP30.14
Rot. Bonds59

About 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (PubChem CID 159357380) has the molecular formula C156H203F15N20O17S7 and a molecular weight of 3139.90 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
PubChem CID159357380
Molecular FormulaC156H203F15N20O17S7
Molecular Weight3139.90 g/mol
Exact Mass3137.34
IUPAC Name1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1c(F)cccc1C(=O)CC1CCC(CCN2CCc3nc(OCC(C)(F)F)sc3CC2)OC1.Cc1ncc(C=CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)cn1.Cc1ncc(CC(=O)CC2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)OC2)s1.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1.Cn1cc2cc(CC(=O)CC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)ccc2n1.Cn1ncc2cc(CC(=O)CC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)ccc21
InChIInChI=1S/2C28H36F2N4O3S.C26H33F3N4O2S.C26H33F3N2O3S.C24H32F3N3O3S.C24H33F2N3O3S2/c1-28(29,30)18-37-27-32-24-8-11-34(12-9-26(24)38-27)10-7-23-5-3-20(17-36-23)15-22(35)14-19-4-6-25-21(13-19)16-31-33(25)2;1-28(29,30)18-37-27-31-25-8-11-34(12-9-26(25)38-27)10-7-23-5-3-20(17-36-23)15-22(35)14-19-4-6-24-21(13-19)16-33(2)32-24;1-18-30-15-20(16-31-18)2-3-21(34)14-19-4-8-26(29,9-5-19)10-13-33-11-6-22-23(7-12-33)36-25(32-22)35-17-24(27)28;1-17-20(4-3-5-21(17)27)23(32)14-18-6-7-19(33-15-18)8-11-31-12-9-22-24(10-13-31)35-25(30-22)34-16-26(2,28)29;1-16-28-14-19(33-16)13-18(31)12-17-2-6-24(27,7-3-17)8-11-30-9-4-20-21(5-10-30)34-23(29-20)32-15-22(25)26;1-16-27-13-20(33-16)12-18(30)11-17-3-4-19(31-14-17)5-8-29-9-6-21-22(7-10-29)34-23(28-21)32-15-24(2,25)26/h2*4,6,13,16,20,23H,3,5,7-12,14-15,17-18H2,1-2H3;2-3,15-16,19,24H,4-14,17H2,1H3;3-5,18-19H,6-16H2,1-2H3;14,17,22H,2-13,15H2,1H3;13,17,19H,3-12,14-15H2,1-2H3
InChIKeyLICFODUDKGSNOJ-UHFFFAOYSA-N
XLogP30.14
TPSA391.84 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds59
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003139.90
LogP ≤ 530.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one with MolForge

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Related Compounds

2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;1-(2-methylindazol-4-yl)-2-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-(1-methylpyrazol-4-yl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one;1-(2-methylpyrimidin-5-yl)oxy-3-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]propan-2-one;1-methyl-6-[2-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetyl]pyridin-2-one
CID 161140445
2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone
CID 159029764
1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one
CID 158619207
1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one
CID 158947259
(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
CID 149441706
N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
CID 155347204
1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone
CID 160584299
(E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one
CID 162142082
1-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyltriazol-4-yl)propan-2-one
CID 158003009
N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671501
1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
CID 158106700
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide
CID 138671347

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (CID 159357380) is 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is Cc1c(F)cccc1C(=O)CC1CCC(CCN2CCc3nc(OCC(C)(F)F)sc3CC2)OC1.Cc1ncc(C=CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)cn1.Cc1ncc(CC(=O)CC2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)OC2)s1.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1.Cn1cc2cc(CC(=O)CC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)ccc2n1.Cn1ncc2cc(CC(=O)CC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)ccc21.
What is the InChIKey of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The InChIKey is LICFODUDKGSNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H36F2N4O3S.C26H33F3N4O2S.C26H33F3N2O3S.C24H32F3N3O3S.C24H33F2N3O3S2/c1-28(29,30)18-37-27-32-24-8-11-34(12-9-26(24)38-27)10-7-23-5-3-20(17-36-23)15-22(35)14-19-4-6-25-21(13-19)16-31-33(25)2;1-28(29,30)18-37-27-31-25-8-11-34(12-9-26(25)38-27)10-7-23-5-3-20(17-36-23)15-22(35)14-19-4-6-24-21(13-19)16-33(2)32-24;1-18-30-15-20(16-31-18)2-3-21(34)14-19-4-8-26(29,9-5-19)10-13-33-11-6-22-23(7-12-33)36-25(32-22)35-17-24(27)28;1-17-20(4-3-5-21(17)27)23(32)14-18-6-7-19(33-15-18)8-11-31-12-9-22-24(10-13-31)35-25(30-22)34-16-26(2,28)29;1-16-28-14-19(33-16)13-18(31)12-17-2-6-24(27,7-3-17)8-11-30-9-4-20-21(5-10-30)34-23(29-20)32-15-22(25)26;1-16-27-13-20(33-16)12-18(30)11-17-3-4-19(31-14-17)5-8-29-9-6-21-22(7-10-29)34-23(28-21)32-15-24(2,25)26/h2*4,6,13,16,20,23H,3,5,7-12,14-15,17-18H2,1-2H3;2-3,15-16,19,24H,4-14,17H2,1H3;3-5,18-19H,6-16H2,1-2H3;14,17,22H,2-13,15H2,1H3;13,17,19H,3-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one has a molecular weight of 3139.90 g/mol, XLogP of 30.14, 59 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-4-(2-methylpyrimidin-5-yl)but-3-en-2-one;2-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-(3-fluoro-2-methylphenyl)ethanone;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(1-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methylindazol-5-yl)propan-2-one;1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is sourced from PubChem (CID 159357380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).