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

C25H19FN6OS2 — CID 42769802

IUPACN-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(SCc3nc(C(=O)Nc4ccccc4F)cs3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H19FN6OS2/c1-16-8-10-18(11-9-16)32-23(17-5-4-12-27-13-17)30-31-25(32)35-15-22-28-21(14-34-22)24(33)29-20-7-3-2-6-19(20)26/h2-14H,15H2,1H3,(H,29,33)
InChIKeyGRWWTLKGTXXVFZ-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.78
Rot. Bonds7

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

N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42769802) has the molecular formula C25H19FN6OS2 and a molecular weight of 502.60 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID42769802
Molecular FormulaC25H19FN6OS2
Molecular Weight502.60 g/mol
Exact Mass502.10
IUPAC NameN-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(SCc3nc(C(=O)Nc4ccccc4F)cs3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H19FN6OS2/c1-16-8-10-18(11-9-16)32-23(17-5-4-12-27-13-17)30-31-25(32)35-15-22-28-21(14-34-22)24(33)29-20-7-3-2-6-19(20)26/h2-14H,15H2,1H3,(H,29,33)
InChIKeyGRWWTLKGTXXVFZ-UHFFFAOYSA-N
XLogP5.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
N-cyclohexyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200153
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-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4267590
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5037703
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 6973543
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5040305
(2,6-dimethylmorpholin-4-yl)-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3884219
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-fluorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200105

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 42769802) is N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is Cc1ccc(-n2c(SCc3nc(C(=O)Nc4ccccc4F)cs3)nnc2-c2cccnc2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GRWWTLKGTXXVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6OS2/c1-16-8-10-18(11-9-16)32-23(17-5-4-12-27-13-17)30-31-25(32)35-15-22-28-21(14-34-22)24(33)29-20-7-3-2-6-19(20)26/h2-14H,15H2,1H3,(H,29,33).
What are the key properties of N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42769802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).