2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

C26H22ClN7OS2 — CID 4002921

IUPAC2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NCCc3ccccn3)cs2)nnc1-c1ccncc1
InChIInChI=1S/C26H22ClN7OS2/c1-17-5-6-19(27)14-22(17)34-24(18-7-11-28-12-8-18)32-33-26(34)37-16-23-31-21(15-36-23)25(35)30-13-9-20-4-2-3-10-29-20/h2-8,10-12,14-15H,9,13,16H2,1H3,(H,30,35)
InChIKeyOHPCQSSZTKUMNH-UHFFFAOYSA-N
MW548.10 g/mol
LogP5.41
Rot. Bonds9

About 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4002921) has the molecular formula C26H22ClN7OS2 and a molecular weight of 548.10 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4002921
Molecular FormulaC26H22ClN7OS2
Molecular Weight548.10 g/mol
Exact Mass547.10
IUPAC Name2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NCCc3ccccn3)cs2)nnc1-c1ccncc1
InChIInChI=1S/C26H22ClN7OS2/c1-17-5-6-19(27)14-22(17)34-24(18-7-11-28-12-8-18)32-33-26(34)37-16-23-31-21(15-36-23)25(35)30-13-9-20-4-2-3-10-29-20/h2-8,10-12,14-15H,9,13,16H2,1H3,(H,30,35)
InChIKeyOHPCQSSZTKUMNH-UHFFFAOYSA-N
XLogP5.41
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.10
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 3428714
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
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5034513
2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
CID 3972421
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3536440
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
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 5151758
2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3265050
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-(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
2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3999384

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (CID 4002921) is 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NCCc3ccccn3)cs2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OHPCQSSZTKUMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7OS2/c1-17-5-6-19(27)14-22(17)34-24(18-7-11-28-12-8-18)32-33-26(34)37-16-23-31-21(15-36-23)25(35)30-13-9-20-4-2-3-10-29-20/h2-8,10-12,14-15H,9,13,16H2,1H3,(H,30,35).
What are the key properties of 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 548.10 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4002921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).