3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide

C13H19N3O4S2 — CID 138025280

IUPAC3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCOc1cnc(NC(=O)N2CCCS(=O)(=O)CC2C2CC2)s1
InChIInChI=1S/C13H19N3O4S2/c1-20-11-7-14-12(21-11)15-13(17)16-5-2-6-22(18,19)8-10(16)9-3-4-9/h7,9-10H,2-6,8H2,1H3,(H,14,15,17)
InChIKeyZALOYBKIMZCTEL-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.58
Rot. Bonds3

About 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide

3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 138025280) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID138025280
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCOc1cnc(NC(=O)N2CCCS(=O)(=O)CC2C2CC2)s1
InChIInChI=1S/C13H19N3O4S2/c1-20-11-7-14-12(21-11)15-13(17)16-5-2-6-22(18,19)8-10(16)9-3-4-9/h7,9-10H,2-6,8H2,1H3,(H,14,15,17)
InChIKeyZALOYBKIMZCTEL-UHFFFAOYSA-N
XLogP1.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 138025280) is 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide is COc1cnc(NC(=O)N2CCCS(=O)(=O)CC2C2CC2)s1.
What is the InChIKey of 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is ZALOYBKIMZCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-20-11-7-14-12(21-11)15-13(17)16-5-2-6-22(18,19)8-10(16)9-3-4-9/h7,9-10H,2-6,8H2,1H3,(H,14,15,17).
What are the key properties of 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(5-methoxy-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 138025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).