(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide

C27H31ClN2O2S — CID 11812870

IUPAC(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide
SMILESO=C1c2ccccc2S[C@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O2S/c28-20-15-13-19(14-16-20)18-30-25(31)22-10-4-5-11-23(22)33-24-12-6-7-17-27(24,30)26(32)29-21-8-2-1-3-9-21/h4-5,10-11,13-16,21,24H,1-3,6-9,12,17-18H2,(H,29,32)/t24-,27+/m0/s1
InChIKeyUKNMNXHIRUBEDV-RPLLCQBOSA-N
MW483.08 g/mol
LogP6.22
Rot. Bonds4

About (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide

(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide (PubChem CID 11812870) has the molecular formula C27H31ClN2O2S and a molecular weight of 483.08 g/mol. Its IUPAC name is (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide.

Molecular Properties

Compound Name(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide
PubChem CID11812870
Molecular FormulaC27H31ClN2O2S
Molecular Weight483.08 g/mol
Exact Mass482.18
IUPAC Name(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide
SMILESO=C1c2ccccc2S[C@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O2S/c28-20-15-13-19(14-16-20)18-30-25(31)22-10-4-5-11-23(22)33-24-12-6-7-17-27(24,30)26(32)29-21-8-2-1-3-9-21/h4-5,10-11,13-16,21,24H,1-3,6-9,12,17-18H2,(H,29,32)/t24-,27+/m0/s1
InChIKeyUKNMNXHIRUBEDV-RPLLCQBOSA-N
XLogP6.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.08
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide
CID 9497472
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxothiomorpholine-3-carboxamide
CID 12013366
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739445
4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
CID 11058347
(2E)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-cyano-N-cyclohexylacetamide
CID 124603237
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
(5aS,9aS)-N-cyclohexyl-5-(furan-2-ylmethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide
CID 51571845
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704200
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
2-[2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-cyclohexylacetamide
CID 24995540
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668043

Frequently Asked Questions

What is the IUPAC name of (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide?
The IUPAC name of (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide (CID 11812870) is (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide.
What is the SMILES notation for (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide?
The canonical SMILES for (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide is O=C1c2ccccc2S[C@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide?
The InChIKey is UKNMNXHIRUBEDV-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H31ClN2O2S/c28-20-15-13-19(14-16-20)18-30-25(31)22-10-4-5-11-23(22)33-24-12-6-7-17-27(24,30)26(32)29-21-8-2-1-3-9-21/h4-5,10-11,13-16,21,24H,1-3,6-9,12,17-18H2,(H,29,32)/t24-,27+/m0/s1.
What are the key properties of (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide?
(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide has a molecular weight of 483.08 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide is sourced from PubChem (CID 11812870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).