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

C25H21N5O2S2 — CID 4566955

IUPAC2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H21N5O2S2/c1-17(18-9-4-2-5-10-18)26-24(31)20-15-33-22(27-20)16-34-25-29-28-23(21-13-8-14-32-21)30(25)19-11-6-3-7-12-19/h2-15,17H,16H2,1H3,(H,26,31)
InChIKeyJBKAHHUPJFOIHM-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.77
Rot. Bonds8

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

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4566955) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4566955
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H21N5O2S2/c1-17(18-9-4-2-5-10-18)26-24(31)20-15-33-22(27-20)16-34-25-29-28-23(21-13-8-14-32-21)30(25)19-11-6-3-7-12-19/h2-15,17H,16H2,1H3,(H,26,31)
InChIKeyJBKAHHUPJFOIHM-UHFFFAOYSA-N
XLogP5.77
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4007993
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-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4316997
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-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3427850
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 4516967
(2,6-dimethylmorpholin-4-yl)-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3935182
2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 5040069
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (CID 4566955) is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JBKAHHUPJFOIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c1-17(18-9-4-2-5-10-18)26-24(31)20-15-33-22(27-20)16-34-25-29-28-23(21-13-8-14-32-21)30(25)19-11-6-3-7-12-19/h2-15,17H,16H2,1H3,(H,26,31).
What are the key properties of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4566955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).