(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

C19H29N3O3S — CID 97441127

IUPAC(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
SMILESCc1ccccc1NC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C19H29N3O3S/c1-14(2)12-22-13-16-8-10-21(11-9-18(16)26(22,24)25)19(23)20-17-7-5-4-6-15(17)3/h4-7,14,16,18H,8-13H2,1-3H3,(H,20,23)/t16-,18-/m1/s1
InChIKeyYEUZWGSGHWJGLL-SJLPKXTDSA-N
MW379.53 g/mol
LogP2.91
Rot. Bonds3

About (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

(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 (PubChem CID 97441127) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97441127
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(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
SMILESCc1ccccc1NC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C19H29N3O3S/c1-14(2)12-22-13-16-8-10-21(11-9-18(16)26(22,24)25)19(23)20-17-7-5-4-6-15(17)3/h4-7,14,16,18H,8-13H2,1-3H3,(H,20,23)/t16-,18-/m1/s1
InChIKeyYEUZWGSGHWJGLL-SJLPKXTDSA-N
XLogP2.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1NC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is YEUZWGSGHWJGLL-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-14(2)12-22-13-16-8-10-21(11-9-18(16)26(22,24)25)19(23)20-17-7-5-4-6-15(17)3/h4-7,14,16,18H,8-13H2,1-3H3,(H,20,23)/t16-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.53 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97441127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).