N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

C21H19N5OS — CID 26817104

IUPACN-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS/c1-15(16-8-10-18(11-9-16)26-14-22-13-23-26)25(2)21(27)19-12-28-20(24-19)17-6-4-3-5-7-17/h3-15H,1-2H3/t15-/m0/s1
InChIKeyZBNRAYRMLQWJBJ-HNNXBMFYSA-N
MW389.48 g/mol
LogP4.22
Rot. Bonds5

About N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 26817104) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID26817104
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS/c1-15(16-8-10-18(11-9-16)26-14-22-13-23-26)25(2)21(27)19-12-28-20(24-19)17-6-4-3-5-7-17/h3-15H,1-2H3/t15-/m0/s1
InChIKeyZBNRAYRMLQWJBJ-HNNXBMFYSA-N
XLogP4.22
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 24515799
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 27165001
N-methyl-2-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 55437304
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazine-2-carboxamide
CID 51201655
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
N,3-dimethyl-6-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42930071
3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 51726129
N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55515578
N,3-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,2-oxazole-5-carboxamide
CID 51207161
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 26817104) is N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1csc(-c2ccccc2)n1.
What is the InChIKey of N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZBNRAYRMLQWJBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-15(16-8-10-18(11-9-16)26-14-22-13-23-26)25(2)21(27)19-12-28-20(24-19)17-6-4-3-5-7-17/h3-15H,1-2H3/t15-/m0/s1.
What are the key properties of N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 26817104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).