5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide

C20H22N6O2S — CID 71288505

IUPAC5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
SMILESCc1sc(CCNC(=O)c2c(C(=O)N3CCC3)nnn2C)nc1-c1ccccc1
InChIInChI=1S/C20H22N6O2S/c1-13-16(14-7-4-3-5-8-14)22-15(29-13)9-10-21-19(27)18-17(23-24-25(18)2)20(28)26-11-6-12-26/h3-5,7-8H,6,9-12H2,1-2H3,(H,21,27)
InChIKeyJCMTZIPSYRAYNP-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.07
Rot. Bonds6

About 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide

5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide (PubChem CID 71288505) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
PubChem CID71288505
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
SMILESCc1sc(CCNC(=O)c2c(C(=O)N3CCC3)nnn2C)nc1-c1ccccc1
InChIInChI=1S/C20H22N6O2S/c1-13-16(14-7-4-3-5-8-14)22-15(29-13)9-10-21-19(27)18-17(23-24-25(18)2)20(28)26-11-6-12-26/h3-5,7-8H,6,9-12H2,1-2H3,(H,21,27)
InChIKeyJCMTZIPSYRAYNP-UHFFFAOYSA-N
XLogP2.07
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-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 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide (CID 71288505) is 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide is Cc1sc(CCNC(=O)c2c(C(=O)N3CCC3)nnn2C)nc1-c1ccccc1.
What is the InChIKey of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
The InChIKey is JCMTZIPSYRAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-13-16(14-7-4-3-5-8-14)22-15(29-13)9-10-21-19(27)18-17(23-24-25(18)2)20(28)26-11-6-12-26/h3-5,7-8H,6,9-12H2,1-2H3,(H,21,27).
What are the key properties of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 71288505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).