N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide

C20H18N6OS — CID 75467949

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cn(Cc4cccnc4)nn3)n2)cc1C
InChIInChI=1S/C20H18N6OS/c1-13-5-6-16(8-14(13)2)18-12-28-20(22-18)23-19(27)17-11-26(25-24-17)10-15-4-3-7-21-9-15/h3-9,11-12H,10H2,1-2H3,(H,22,23,27)
InChIKeyABCWQHMSGCJOPF-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.71
Rot. Bonds5

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 75467949) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID75467949
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cn(Cc4cccnc4)nn3)n2)cc1C
InChIInChI=1S/C20H18N6OS/c1-13-5-6-16(8-14(13)2)18-12-28-20(22-18)23-19(27)17-11-26(25-24-17)10-15-4-3-7-21-9-15/h3-9,11-12H,10H2,1-2H3,(H,22,23,27)
InChIKeyABCWQHMSGCJOPF-UHFFFAOYSA-N
XLogP3.71
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-N,6-N-bis[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 4653670
1-benzyl-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 31859752
2-(4-benzylpiperazin-1-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22198175
1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 31772694
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 7915494
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 734137
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 734128
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124109
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021873
2-hydroxy-3,4-dimethyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 78895805
3-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19183949
2-methyl-5-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 134018376

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 75467949) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cn(Cc4cccnc4)nn3)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is ABCWQHMSGCJOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-13-5-6-16(8-14(13)2)18-12-28-20(22-18)23-19(27)17-11-26(25-24-17)10-15-4-3-7-21-9-15/h3-9,11-12H,10H2,1-2H3,(H,22,23,27).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 75467949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).