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

C25H22N6O2S2 — CID 5151758

IUPAC2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(SCc3nc(C(=O)NCCc4ccccn4)cs3)nnc2-c2ccco2)cc1
InChIInChI=1S/C25H22N6O2S2/c1-17-7-9-19(10-8-17)31-23(21-6-4-14-33-21)29-30-25(31)35-16-22-28-20(15-34-22)24(32)27-13-11-18-5-2-3-12-26-18/h2-10,12,14-15H,11,13,16H2,1H3,(H,27,32)
InChIKeyHIXJELMZHXEJON-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.95
Rot. Bonds9

About 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

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 (PubChem CID 5151758) has the molecular formula C25H22N6O2S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID5151758
Molecular FormulaC25H22N6O2S2
Molecular Weight502.63 g/mol
Exact Mass502.12
IUPAC Name2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(SCc3nc(C(=O)NCCc4ccccn4)cs3)nnc2-c2ccco2)cc1
InChIInChI=1S/C25H22N6O2S2/c1-17-7-9-19(10-8-17)31-23(21-6-4-14-33-21)29-30-25(31)35-16-22-28-20(15-34-22)24(32)27-13-11-18-5-2-3-12-26-18/h2-10,12,14-15H,11,13,16H2,1H3,(H,27,32)
InChIKeyHIXJELMZHXEJON-UHFFFAOYSA-N
XLogP4.95
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 4516967
N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3455606
2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3902110
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5116754
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200612
N-benzyl-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3543882
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4316997
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-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4208404
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4566955
N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c(SCc3nc(C(=O)NCCc4ccccn4)cs3)nnc2-c2ccco2)cc1.
What is the InChIKey of 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?
The InChIKey is HIXJELMZHXEJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S2/c1-17-7-9-19(10-8-17)31-23(21-6-4-14-33-21)29-30-25(31)35-16-22-28-20(15-34-22)24(32)27-13-11-18-5-2-3-12-26-18/h2-10,12,14-15H,11,13,16H2,1H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 502.63 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5151758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).