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

C27H24N6OS2 — CID 1200451

IUPAC2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(SCc3nc(C(=O)NCCc4ccccc4)cs3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H24N6OS2/c1-19-7-9-22(10-8-19)33-25(21-12-14-28-15-13-21)31-32-27(33)36-18-24-30-23(17-35-24)26(34)29-16-11-20-5-3-2-4-6-20/h2-10,12-15,17H,11,16,18H2,1H3,(H,29,34)
InChIKeyUWNTVUJCMRDOTQ-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.36
Rot. Bonds9

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

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1200451) has the molecular formula C27H24N6OS2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID1200451
Molecular FormulaC27H24N6OS2
Molecular Weight512.66 g/mol
Exact Mass512.15
IUPAC Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(SCc3nc(C(=O)NCCc4ccccc4)cs3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H24N6OS2/c1-19-7-9-22(10-8-19)33-25(21-12-14-28-15-13-21)31-32-27(33)36-18-24-30-23(17-35-24)26(34)29-16-11-20-5-3-2-4-6-20/h2-10,12-15,17H,11,16,18H2,1H3,(H,29,34)
InChIKeyUWNTVUJCMRDOTQ-UHFFFAOYSA-N
XLogP5.36
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3536440
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]-1,3-thiazole-4-carboxylate
CID 6973543
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-cyclohexyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200444
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-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3981519
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-[[5-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4208863
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-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3938230
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3427850

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(-n2c(SCc3nc(C(=O)NCCc4ccccc4)cs3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UWNTVUJCMRDOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS2/c1-19-7-9-22(10-8-19)33-25(21-12-14-28-15-13-21)31-32-27(33)36-18-24-30-23(17-35-24)26(34)29-16-11-20-5-3-2-4-6-20/h2-10,12-15,17H,11,16,18H2,1H3,(H,29,34).
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1200451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).