(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

C21H31N3O4S — CID 125237883

IUPAC(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCOc1ccc(CN2C[C@@H]3CCN(C(=O)NC4CCCC4)CC[C@H]3S2(=O)=O)cc1
InChIInChI=1S/C21H31N3O4S/c1-28-19-8-6-16(7-9-19)14-24-15-17-10-12-23(13-11-20(17)29(24,26)27)21(25)22-18-4-2-3-5-18/h6-9,17-18,20H,2-5,10-15H2,1H3,(H,22,25)/t17-,20+/m0/s1
InChIKeyFAWIBBZOJDHYLY-FXAWDEMLSA-N
MW421.56 g/mol
LogP2.57
Rot. Bonds4

About (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (PubChem CID 125237883) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.

Molecular Properties

Compound Name(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
PubChem CID125237883
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCOc1ccc(CN2C[C@@H]3CCN(C(=O)NC4CCCC4)CC[C@H]3S2(=O)=O)cc1
InChIInChI=1S/C21H31N3O4S/c1-28-19-8-6-16(7-9-19)14-24-15-17-10-12-23(13-11-20(17)29(24,26)27)21(25)22-18-4-2-3-5-18/h6-9,17-18,20H,2-5,10-15H2,1H3,(H,22,25)/t17-,20+/m0/s1
InChIKeyFAWIBBZOJDHYLY-FXAWDEMLSA-N
XLogP2.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide with MolForge

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Related Compounds

(3aS,8aS)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125239423
(3aR,8aR)-N-cyclopentyl-2-[2-(3-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441023
(3aS,8aS)-N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125244277
N-cyclohexyl-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 53057667
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-chlorophenyl)methanone
CID 155875938
[(3aR,8aR)-2-[2-(4-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441046
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
N-cyclohexyl-4-hydroxy-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 645525
N-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 110913057
4-N-cyclohexyl-1-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 6486998
N-ethyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505894
N-cyclopentyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811015

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The IUPAC name of (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (CID 125237883) is (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.
What is the SMILES notation for (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The canonical SMILES for (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is COc1ccc(CN2C[C@@H]3CCN(C(=O)NC4CCCC4)CC[C@H]3S2(=O)=O)cc1.
What is the InChIKey of (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The InChIKey is FAWIBBZOJDHYLY-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-28-19-8-6-16(7-9-19)14-24-15-17-10-12-23(13-11-20(17)29(24,26)27)21(25)22-18-4-2-3-5-18/h6-9,17-18,20H,2-5,10-15H2,1H3,(H,22,25)/t17-,20+/m0/s1.
What are the key properties of (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is sourced from PubChem (CID 125237883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).