(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

C17H25N3O3S — CID 97441057

IUPAC(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
SMILESCCN1C[C@H]2CCN(C(=O)Nc3ccccc3C)CC[C@H]2S1(=O)=O
InChIInChI=1S/C17H25N3O3S/c1-3-20-12-14-8-10-19(11-9-16(14)24(20,22)23)17(21)18-15-7-5-4-6-13(15)2/h4-7,14,16H,3,8-12H2,1-2H3,(H,18,21)/t14-,16-/m1/s1
InChIKeyHNAIQMPQDDCLFF-GDBMZVCRSA-N
MW351.47 g/mol
LogP2.27
Rot. Bonds2

About (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

(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 (PubChem CID 97441057) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97441057
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(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
SMILESCCN1C[C@H]2CCN(C(=O)Nc3ccccc3C)CC[C@H]2S1(=O)=O
InChIInChI=1S/C17H25N3O3S/c1-3-20-12-14-8-10-19(11-9-16(14)24(20,22)23)17(21)18-15-7-5-4-6-13(15)2/h4-7,14,16H,3,8-12H2,1-2H3,(H,18,21)/t14-,16-/m1/s1
InChIKeyHNAIQMPQDDCLFF-GDBMZVCRSA-N
XLogP2.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C[C@H]2CCN(C(=O)Nc3ccccc3C)CC[C@H]2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is HNAIQMPQDDCLFF-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-20-12-14-8-10-19(11-9-16(14)24(20,22)23)17(21)18-15-7-5-4-6-13(15)2/h4-7,14,16H,3,8-12H2,1-2H3,(H,18,21)/t14-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 351.47 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97441057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).