2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide

C21H20N6OS2 — CID 3536440

IUPAC2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C21H20N6OS2/c1-2-10-23-20(28)17-13-29-18(24-17)14-30-21-26-25-19(15-8-11-22-12-9-15)27(21)16-6-4-3-5-7-16/h3-9,11-13H,2,10,14H2,1H3,(H,23,28)
InChIKeyICXJHPKYCHZPNN-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.22
Rot. Bonds8

About 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 3536440) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID3536440
Molecular FormulaC21H20N6OS2
Molecular Weight436.57 g/mol
Exact Mass436.11
IUPAC Name2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C21H20N6OS2/c1-2-10-23-20(28)17-13-29-18(24-17)14-30-21-26-25-19(15-8-11-22-12-9-15)27(21)16-6-4-3-5-7-16/h3-9,11-13H,2,10,14H2,1H3,(H,23,28)
InChIKeyICXJHPKYCHZPNN-UHFFFAOYSA-N
XLogP4.22
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3910035
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1200451
N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5040117
N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3967894
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3981230
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5000986
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 4551951
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5192942
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5040305
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 42771930
(4-methylpiperidin-1-yl)-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4000624
N-cyclohexyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200444

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide (CID 3536440) is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide is CCCNC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1.
What is the InChIKey of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is ICXJHPKYCHZPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c1-2-10-23-20(28)17-13-29-18(24-17)14-30-21-26-25-19(15-8-11-22-12-9-15)27(21)16-6-4-3-5-7-16/h3-9,11-13H,2,10,14H2,1H3,(H,23,28).
What are the key properties of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide?
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3536440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).