(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

C16H23N3O3S — CID 134689380

IUPAC(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
SMILESCN1C[C@@H]2CCN(C(=O)NCc3ccccc3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-18-12-14-7-9-19(10-8-15(14)23(18,21)22)16(20)17-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15+/m0/s1
InChIKeyJVYYTWHVGGEKOL-LSDHHAIUSA-N
MW337.45 g/mol
LogP1.25
Rot. Bonds2

About (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

(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 (PubChem CID 134689380) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134689380
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(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
SMILESCN1C[C@@H]2CCN(C(=O)NCc3ccccc3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-18-12-14-7-9-19(10-8-15(14)23(18,21)22)16(20)17-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15+/m0/s1
InChIKeyJVYYTWHVGGEKOL-LSDHHAIUSA-N
XLogP1.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

N-[[4-(diethylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 52366318
(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97415777
(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
(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-ethyl-N-(2-methylphenyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441057
(3aR,8aR)-N-(2-methylphenyl)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441127
2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
CID 97441158
(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
(3aR,8aR)-2-methyl-N-[(2-methylphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97523705
(3aR,8aR)-2-methyl-N-(2-methylphenyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97523708

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@@H]2CCN(C(=O)NCc3ccccc3)CC[C@H]2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is JVYYTWHVGGEKOL-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-18-12-14-7-9-19(10-8-15(14)23(18,21)22)16(20)17-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.45 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134689380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).