2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one

C21H22N6O2S — CID 165420883

IUPAC2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
SMILESCc1cn2cc(C3(c4ccccc4)CCN(C(=O)c4nn(C)c(=O)[nH]4)CC3)nc2s1
InChIInChI=1S/C21H22N6O2S/c1-14-12-27-13-16(22-20(27)30-14)21(15-6-4-3-5-7-15)8-10-26(11-9-21)18(28)17-23-19(29)25(2)24-17/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,29)
InChIKeyJFFMVOAQXHHEAC-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.35
Rot. Bonds3

About 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one

2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one (PubChem CID 165420883) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
PubChem CID165420883
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
SMILESCc1cn2cc(C3(c4ccccc4)CCN(C(=O)c4nn(C)c(=O)[nH]4)CC3)nc2s1
InChIInChI=1S/C21H22N6O2S/c1-14-12-27-13-16(22-20(27)30-14)21(15-6-4-3-5-7-15)8-10-26(11-9-21)18(28)17-23-19(29)25(2)24-17/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,29)
InChIKeyJFFMVOAQXHHEAC-UHFFFAOYSA-N
XLogP2.35
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one 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 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one (CID 165420883) is 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one is Cc1cn2cc(C3(c4ccccc4)CCN(C(=O)c4nn(C)c(=O)[nH]4)CC3)nc2s1.
What is the InChIKey of 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
The InChIKey is JFFMVOAQXHHEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-12-27-13-16(22-20(27)30-14)21(15-6-4-3-5-7-15)8-10-26(11-9-21)18(28)17-23-19(29)25(2)24-17/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,29).
What are the key properties of 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one has a molecular weight of 422.51 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 165420883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).