3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one

C104H120N20O5S10 — CID 158074192

IUPAC3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
SMILESCCN1CCc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@@H]1C.CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@@H]1C.CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@H]1C.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN[C@H]2C.CC[C@H](C)N(CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)Cc1ccccc1
InChIInChI=1S/C27H31N5OS2.C23H29N3OS2.3C18H20N4OS2/c1-3-18(2)32(17-19-7-5-4-6-8-19)14-11-24(33)31-27-25(20-9-12-29-16-23(20)35-27)26-30-21-15-28-13-10-22(21)34-26;1-4-14(2)6-5-7-16(27)12-20-21(17-8-11-25-15(3)22(17)28-20)23-26-18-13-24-10-9-19(18)29-23;1-4-22-8-6-12-15(17(20-11(3)23)25-16(12)10(22)2)18-21-13-9-19-7-5-14(13)24-18;2*1-4-22-9-15-12(7-10(22)2)16(17(25-15)20-11(3)23)18-21-13-8-19-6-5-14(13)24-18/h4-8,10,13,15,18,29H,3,9,11-12,14,16-17H2,1-2H3,(H,31,33);9-10,13-15,25H,4-8,11-12H2,1-3H3;5,7,9-10H,4,6,8H2,1-3H3,(H,20,23);2*5-6,8,10H,4,7,9H2,1-3H3,(H,20,23)/t18-;14-,15-;3*10-/m00010/s1
InChIKeyFMEBDPHEWFYLNQ-MTUQNSKVSA-N
MW2050.91 g/mol
LogP24.26
Rot. Bonds26

About 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one

3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one (PubChem CID 158074192) has the molecular formula C104H120N20O5S10 and a molecular weight of 2050.91 g/mol. Its IUPAC name is 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one.

Molecular Properties

Compound Name3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
PubChem CID158074192
Molecular FormulaC104H120N20O5S10
Molecular Weight2050.91 g/mol
Exact Mass2048.70
IUPAC Name3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
SMILESCCN1CCc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@@H]1C.CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@@H]1C.CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@H]1C.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN[C@H]2C.CC[C@H](C)N(CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)Cc1ccccc1
InChIInChI=1S/C27H31N5OS2.C23H29N3OS2.3C18H20N4OS2/c1-3-18(2)32(17-19-7-5-4-6-8-19)14-11-24(33)31-27-25(20-9-12-29-16-23(20)35-27)26-30-21-15-28-13-10-22(21)34-26;1-4-14(2)6-5-7-16(27)12-20-21(17-8-11-25-15(3)22(17)28-20)23-26-18-13-24-10-9-19(18)29-23;1-4-22-8-6-12-15(17(20-11(3)23)25-16(12)10(22)2)18-21-13-9-19-7-5-14(13)24-18;2*1-4-22-9-15-12(7-10(22)2)16(17(25-15)20-11(3)23)18-21-13-8-19-6-5-14(13)24-18/h4-8,10,13,15,18,29H,3,9,11-12,14,16-17H2,1-2H3,(H,31,33);9-10,13-15,25H,4-8,11-12H2,1-3H3;5,7,9-10H,4,6,8H2,1-3H3,(H,20,23);2*5-6,8,10H,4,7,9H2,1-3H3,(H,20,23)/t18-;14-,15-;3*10-/m00010/s1
InChIKeyFMEBDPHEWFYLNQ-MTUQNSKVSA-N
XLogP24.26
TPSA299.39 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002050.91
LogP ≤ 524.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]hexan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
CID 157339770
1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-5-oxocyclohexa-1,3-diene-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 157656156
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]hexan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
CID 160555414
(3R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3S)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3R)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-2-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 161581732
4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide
CID 58208732
4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
CID 58208756
4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-N-[6-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 58208758
4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
CID 58208765
4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-N-[6-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 58208788
4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[6-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 88968115
3-[4-(4-methylphenyl)piperidin-1-yl]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124120381
3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 137491756

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The IUPAC name of 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one (CID 158074192) is 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one.
What is the SMILES notation for 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The canonical SMILES for 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one is CCN1CCc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@@H]1C.CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@@H]1C.CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@H]1C.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN[C@H]2C.CC[C@H](C)N(CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The InChIKey is FMEBDPHEWFYLNQ-MTUQNSKVSA-N. The full InChI is InChI=1S/C27H31N5OS2.C23H29N3OS2.3C18H20N4OS2/c1-3-18(2)32(17-19-7-5-4-6-8-19)14-11-24(33)31-27-25(20-9-12-29-16-23(20)35-27)26-30-21-15-28-13-10-22(21)34-26;1-4-14(2)6-5-7-16(27)12-20-21(17-8-11-25-15(3)22(17)28-20)23-26-18-13-24-10-9-19(18)29-23;1-4-22-8-6-12-15(17(20-11(3)23)25-16(12)10(22)2)18-21-13-9-19-7-5-14(13)24-18;2*1-4-22-9-15-12(7-10(22)2)16(17(25-15)20-11(3)23)18-21-13-8-19-6-5-14(13)24-18/h4-8,10,13,15,18,29H,3,9,11-12,14,16-17H2,1-2H3,(H,31,33);9-10,13-15,25H,4-8,11-12H2,1-3H3;5,7,9-10H,4,6,8H2,1-3H3,(H,20,23);2*5-6,8,10H,4,7,9H2,1-3H3,(H,20,23)/t18-;14-,15-;3*10-/m00010/s1.
What are the key properties of 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one has a molecular weight of 2050.91 g/mol, XLogP of 24.26, 26 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;N-[(5S)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(5R)-6-ethyl-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[(7S)-6-ethyl-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;(6S)-6-methyl-1-[(7S)-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one is sourced from PubChem (CID 158074192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).