2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide

C21H17ClN6O2S — CID 46402676

IUPAC2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1)n1cncn1
InChIInChI=1S/C21H17ClN6O2S/c1-13(28-12-23-11-24-28)19(29)25-16-6-8-17(9-7-16)26-20(30)18-10-31-21(27-18)14-2-4-15(22)5-3-14/h2-13H,1H3,(H,25,29)(H,26,30)
InChIKeyVSFVMRZAKZGABI-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.51
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide

2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 46402676) has the molecular formula C21H17ClN6O2S and a molecular weight of 452.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID46402676
Molecular FormulaC21H17ClN6O2S
Molecular Weight452.93 g/mol
Exact Mass452.08
IUPAC Name2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1)n1cncn1
InChIInChI=1S/C21H17ClN6O2S/c1-13(28-12-23-11-24-28)19(29)25-16-6-8-17(9-7-16)26-20(30)18-10-31-21(27-18)14-2-4-15(22)5-3-14/h2-13H,1H3,(H,25,29)(H,26,30)
InChIKeyVSFVMRZAKZGABI-UHFFFAOYSA-N
XLogP4.51
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
2-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 26467798
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31919619
5-pyridin-3-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,2-oxazole-3-carboxamide
CID 51117222
6-oxo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-pyridazine-3-carboxamide
CID 43071048
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
N-(2-amino-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16783732
N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46539769
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55622456

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide (CID 46402676) is 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide is CC(C(=O)Nc1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1)n1cncn1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VSFVMRZAKZGABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2S/c1-13(28-12-23-11-24-28)19(29)25-16-6-8-17(9-7-16)26-20(30)18-10-31-21(27-18)14-2-4-15(22)5-3-14/h2-13H,1H3,(H,25,29)(H,26,30).
What are the key properties of 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide?
2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 452.93 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46402676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).