2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide

C23H23N5OS — CID 55990409

IUPAC2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)s1
InChIInChI=1S/C23H23N5OS/c1-3-4-14-19-24-15(2)20(30-19)23(29)25-18-13-9-8-12-17(18)22-26-21(27-28-22)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyWCQHNZVUGUWIGQ-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.50
Rot. Bonds7

About 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide

2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55990409) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55990409
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)s1
InChIInChI=1S/C23H23N5OS/c1-3-4-14-19-24-15(2)20(30-19)23(29)25-18-13-9-8-12-17(18)22-26-21(27-28-22)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyWCQHNZVUGUWIGQ-UHFFFAOYSA-N
XLogP5.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-butyl-4-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,3-thiazole-5-carboxamide
CID 55881436
4-iodo-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 56684744
N-[2-oxo-2-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)anilino]ethyl]-2-phenylacetamide
CID 55990783
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
CID 55990916
methyl 3-[(2-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-hydroxybenzoate
CID 56543406
5-methyl-1-phenyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]pyrazole-3-carboxamide
CID 55991299
N-[2-[3-[3-[5-(2-acetamidophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl]acetamide
CID 118529738
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55991421
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 86820912
2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55688150
N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61354389
2-butyl-N-(5-chloro-2-pyrazol-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55807359

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide (CID 55990409) is 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)s1.
What is the InChIKey of 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is WCQHNZVUGUWIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-3-4-14-19-24-15(2)20(30-19)23(29)25-18-13-9-8-12-17(18)22-26-21(27-28-22)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide?
2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55990409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).