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

C20H28ClN3O3S — CID 125237866

IUPAC(3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESO=C(NC1CCCC1)N1CC[C@H]2CN(Cc3ccc(Cl)cc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C20H28ClN3O3S/c21-17-7-5-15(6-8-17)13-24-14-16-9-11-23(12-10-19(16)28(24,26)27)20(25)22-18-3-1-2-4-18/h5-8,16,18-19H,1-4,9-14H2,(H,22,25)/t16-,19+/m0/s1
InChIKeyDRBPJCLQUAVOKR-QFBILLFUSA-N
MW425.98 g/mol
LogP3.22
Rot. Bonds3

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

(3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (PubChem CID 125237866) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is (3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-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)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
PubChem CID125237866
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name(3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESO=C(NC1CCCC1)N1CC[C@H]2CN(Cc3ccc(Cl)cc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C20H28ClN3O3S/c21-17-7-5-15(6-8-17)13-24-14-16-9-11-23(12-10-19(16)28(24,26)27)20(25)22-18-3-1-2-4-18/h5-8,16,18-19H,1-4,9-14H2,(H,22,25)/t16-,19+/m0/s1
InChIKeyDRBPJCLQUAVOKR-QFBILLFUSA-N
XLogP3.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,8aR)-2-benzyl-N-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440895
(3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440896
(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440955
(3aR,8aR)-2-[(3-chlorophenyl)methyl]-N-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97523648
(3R,4R)-N-[(3-chlorophenyl)methyl]-3-methyl-4-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 164637736
1-(4-Chlorobenzyl)-3-((1-(cyclopropylsulfonyl)piperidin-4-yl)methyl)urea
CID 49692386
(3aR,8aR)-2-benzyl-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 98776627
(3aS,8aR)-2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125239307
(3aS,8aR)-N-benzyl-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 134689380
6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
CID 142769107
1-[(4-Chlorophenyl)methyl]-3-[4-(ethylsulfonylamino)cyclohexyl]urea
CID 166835103
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 25649276

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-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)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (CID 125237866) is (3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-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)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-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)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is O=C(NC1CCCC1)N1CC[C@H]2CN(Cc3ccc(Cl)cc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of (3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The InChIKey is DRBPJCLQUAVOKR-QFBILLFUSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c21-17-7-5-15(6-8-17)13-24-14-16-9-11-23(12-10-19(16)28(24,26)27)20(25)22-18-3-1-2-4-18/h5-8,16,18-19H,1-4,9-14H2,(H,22,25)/t16-,19+/m0/s1.
What are the key properties of (3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
(3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-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 425.98 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-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 125237866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).