(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

C16H23N3O3S — CID 97440895

IUPAC(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
SMILESCNC(=O)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C16H23N3O3S/c1-17-16(20)18-9-7-14-12-19(11-13-5-3-2-4-6-13)23(21,22)15(14)8-10-18/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15-/m1/s1
InChIKeyNNAYEBPAZRHXKL-HUUCEWRRSA-N
MW337.44 g/mol
LogP1.25
Rot. Bonds2

About (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

(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 (PubChem CID 97440895) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97440895
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name(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
SMILESCNC(=O)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C16H23N3O3S/c1-17-16(20)18-9-7-14-12-19(11-13-5-3-2-4-6-13)23(21,22)15(14)8-10-18/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15-/m1/s1
InChIKeyNNAYEBPAZRHXKL-HUUCEWRRSA-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 ≤ 500337.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is NNAYEBPAZRHXKL-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-17-16(20)18-9-7-14-12-19(11-13-5-3-2-4-6-13)23(21,22)15(14)8-10-18/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.44 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 (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 is sourced from PubChem (CID 97440895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).