(3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

C16H23N3O3S — CID 97440871

IUPAC(3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESO=C(NCCc1ccccc1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C16H23N3O3S/c20-16(17-9-6-13-4-2-1-3-5-13)19-10-7-14-12-18-23(21,22)15(14)8-11-19/h1-5,14-15,18H,6-12H2,(H,17,20)/t14-,15-/m1/s1
InChIKeyJRLFVGIZGBAEDX-HUUCEWRRSA-N
MW337.44 g/mol
LogP0.95
Rot. Bonds3

About (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

(3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (PubChem CID 97440871) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
PubChem CID97440871
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name(3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESO=C(NCCc1ccccc1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C16H23N3O3S/c20-16(17-9-6-13-4-2-1-3-5-13)19-10-7-14-12-18-23(21,22)15(14)8-11-19/h1-5,14-15,18H,6-12H2,(H,17,20)/t14-,15-/m1/s1
InChIKeyJRLFVGIZGBAEDX-HUUCEWRRSA-N
XLogP0.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[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)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The IUPAC name of (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (CID 97440871) is (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.
What is the SMILES notation for (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The canonical SMILES for (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is O=C(NCCc1ccccc1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1.
What is the InChIKey of (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The InChIKey is JRLFVGIZGBAEDX-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-16(17-9-6-13-4-2-1-3-5-13)19-10-7-14-12-18-23(21,22)15(14)8-11-19/h1-5,14-15,18H,6-12H2,(H,17,20)/t14-,15-/m1/s1.
What are the key properties of (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
(3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is sourced from PubChem (CID 97440871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).