(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

C20H29N3O3S — CID 98776627

IUPAC(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
SMILESO=C(NC1CCCC1)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C20H29N3O3S/c24-20(21-18-8-4-5-9-18)22-12-10-17-15-23(14-16-6-2-1-3-7-16)27(25,26)19(17)11-13-22/h1-3,6-7,17-19H,4-5,8-15H2,(H,21,24)/t17-,19-/m1/s1
InChIKeyYTDVGJUNAFKXEW-IEBWSBKVSA-N
MW391.54 g/mol
LogP2.56
Rot. Bonds3

About (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

(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 (PubChem CID 98776627) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98776627
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(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
SMILESO=C(NC1CCCC1)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C20H29N3O3S/c24-20(21-18-8-4-5-9-18)22-12-10-17-15-23(14-16-6-2-1-3-7-16)27(25,26)19(17)11-13-22/h1-3,6-7,17-19H,4-5,8-15H2,(H,21,24)/t17-,19-/m1/s1
InChIKeyYTDVGJUNAFKXEW-IEBWSBKVSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CCCC1)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is YTDVGJUNAFKXEW-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H29N3O3S/c24-20(21-18-8-4-5-9-18)22-12-10-17-15-23(14-16-6-2-1-3-7-16)27(25,26)19(17)11-13-22/h1-3,6-7,17-19H,4-5,8-15H2,(H,21,24)/t17-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.54 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98776627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).