(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide

C23H32N2O2S — CID 9497472

IUPAC(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide
SMILESO=C1CCS[C@H]2CCCC[C@]2(C(=O)NC2CCCCC2)N1Cc1ccccc1
InChIInChI=1S/C23H32N2O2S/c26-21-14-16-28-20-13-7-8-15-23(20,22(27)24-19-11-5-2-6-12-19)25(21)17-18-9-3-1-4-10-18/h1,3-4,9-10,19-20H,2,5-8,11-17H2,(H,24,27)/t20-,23-/m0/s1
InChIKeyBMAMCVKBLQNHKB-REWPJTCUSA-N
MW400.59 g/mol
LogP4.28
Rot. Bonds4

About (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide

(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide (PubChem CID 9497472) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide.

Molecular Properties

Compound Name(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide
PubChem CID9497472
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide
SMILESO=C1CCS[C@H]2CCCC[C@]2(C(=O)NC2CCCCC2)N1Cc1ccccc1
InChIInChI=1S/C23H32N2O2S/c26-21-14-16-28-20-13-7-8-15-23(20,22(27)24-19-11-5-2-6-12-19)25(21)17-18-9-3-1-4-10-18/h1,3-4,9-10,19-20H,2,5-8,11-17H2,(H,24,27)/t20-,23-/m0/s1
InChIKeyBMAMCVKBLQNHKB-REWPJTCUSA-N
XLogP4.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide with MolForge

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Related Compounds

(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
4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
CID 11111185
(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
4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
CID 11058347
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 4108715
(2S)-1-benzyl-N-cyclopentyl-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide
CID 7709089
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
N-cyclooctyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 20968052
(2S)-N-cyclopentyl-1-[(3-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92719907
1-N'-cycloheptyl-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977110
N-(1-benzyl-2-oxo-1-azaspiro[4.5]decan-8-yl)-3,3-difluorocyclobutane-1-carboxamide
CID 131691194
2-benzyl-N-cyclohexyl-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide?
The IUPAC name of (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) is (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide.
What is the SMILES notation for (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide?
The canonical SMILES for (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide is O=C1CCS[C@H]2CCCC[C@]2(C(=O)NC2CCCCC2)N1Cc1ccccc1.
What is the InChIKey of (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide?
The InChIKey is BMAMCVKBLQNHKB-REWPJTCUSA-N. The full InChI is InChI=1S/C23H32N2O2S/c26-21-14-16-28-20-13-7-8-15-23(20,22(27)24-19-11-5-2-6-12-19)25(21)17-18-9-3-1-4-10-18/h1,3-4,9-10,19-20H,2,5-8,11-17H2,(H,24,27)/t20-,23-/m0/s1.
What are the key properties of (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide?
(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide is sourced from PubChem (CID 9497472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).