(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

C21H30N2O3S — CID 51571845

IUPAC(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
SMILESO=C1CCS[C@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccco1
InChIInChI=1S/C21H30N2O3S/c24-19-11-14-27-18-10-4-5-12-21(18,23(19)15-17-9-6-13-26-17)20(25)22-16-7-2-1-3-8-16/h6,9,13,16,18H,1-5,7-8,10-12,14-15H2,(H,22,25)/t18-,21+/m0/s1
InChIKeyKSTDDNXHTUFING-GHTZIAJQSA-N
MW390.55 g/mol
LogP3.88
Rot. Bonds4

About (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

(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 (PubChem CID 51571845) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51571845
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(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
SMILESO=C1CCS[C@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccco1
InChIInChI=1S/C21H30N2O3S/c24-19-11-14-27-18-10-4-5-12-21(18,23(19)15-17-9-6-13-26-17)20(25)22-16-7-2-1-3-8-16/h6,9,13,16,18H,1-5,7-8,10-12,14-15H2,(H,22,25)/t18-,21+/m0/s1
InChIKeyKSTDDNXHTUFING-GHTZIAJQSA-N
XLogP3.88
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(3R)-N-cyclohexyl-6-(furan-2-yl)-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741019
N-cyclopentyl-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47100703
N-cyclohexyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 46275395
(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
N-cyclopentyl-2-(furan-2-yl)acetamide
CID 110690587
N-cyclooctyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553634
(3S)-N-cyclohexyl-2-(furan-2-ylmethyl)-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739591
6-chloro-N-cyclohexyl-2-(4-ethylphenyl)-5-(furan-2-ylmethyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 143131199
4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
CID 11111185
N-cyclopentyl-2-(furan-2-ylmethyl)-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273083
N-cyclohexyl-6-(furan-2-yl)-2-[2-(furan-2-yl)ethyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 46261229

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCS[C@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccco1.
What is the InChIKey of (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?
The InChIKey is KSTDDNXHTUFING-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H30N2O3S/c24-19-11-14-27-18-10-4-5-12-21(18,23(19)15-17-9-6-13-26-17)20(25)22-16-7-2-1-3-8-16/h6,9,13,16,18H,1-5,7-8,10-12,14-15H2,(H,22,25)/t18-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51571845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).