2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C26H23N5O2S2 — CID 42769754

IUPAC2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)NCc3ccco3)cs2)cc1
InChIInChI=1S/C26H23N5O2S2/c1-18-9-11-20(12-10-18)31-23(14-19-6-3-2-4-7-19)29-30-26(31)35-17-24-28-22(16-34-24)25(32)27-15-21-8-5-13-33-21/h2-13,16H,14-15,17H2,1H3,(H,27,32)
InChIKeyYRNUVQBXCFXPOQ-UHFFFAOYSA-N
MW501.64 g/mol
LogP5.44
Rot. Bonds9

About 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42769754) has the molecular formula C26H23N5O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID42769754
Molecular FormulaC26H23N5O2S2
Molecular Weight501.64 g/mol
Exact Mass501.13
IUPAC Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)NCc3ccco3)cs2)cc1
InChIInChI=1S/C26H23N5O2S2/c1-18-9-11-20(12-10-18)31-23(14-19-6-3-2-4-7-19)29-30-26(31)35-17-24-28-22(16-34-24)25(32)27-15-21-8-5-13-33-21/h2-13,16H,14-15,17H2,1H3,(H,27,32)
InChIKeyYRNUVQBXCFXPOQ-UHFFFAOYSA-N
XLogP5.44
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3934124
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5033077
N-benzhydryl-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42664048
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 42769765
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-[[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-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199942
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4040669
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4679624
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-(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-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1200451

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42769754) is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)NCc3ccco3)cs2)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YRNUVQBXCFXPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S2/c1-18-9-11-20(12-10-18)31-23(14-19-6-3-2-4-7-19)29-30-26(31)35-17-24-28-22(16-34-24)25(32)27-15-21-8-5-13-33-21/h2-13,16H,14-15,17H2,1H3,(H,27,32).
What are the key properties of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42769754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).