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

C21H20ClN5O2S2 — CID 4316997

IUPAC2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20ClN5O2S2/c1-13(2)10-23-20(28)16-11-30-18(24-16)12-31-21-26-25-19(17-4-3-9-29-17)27(21)15-7-5-14(22)6-8-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,28)
InChIKeyZRMWCMDOUIRSOZ-UHFFFAOYSA-N
MW474.01 g/mol
LogP5.32
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 4316997) has the molecular formula C21H20ClN5O2S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID4316997
Molecular FormulaC21H20ClN5O2S2
Molecular Weight474.01 g/mol
Exact Mass473.07
IUPAC Name2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20ClN5O2S2/c1-13(2)10-23-20(28)16-11-30-18(24-16)12-31-21-26-25-19(17-4-3-9-29-17)27(21)15-7-5-14(22)6-8-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,28)
InChIKeyZRMWCMDOUIRSOZ-UHFFFAOYSA-N
XLogP5.32
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3905974
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-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4566955
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
N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059
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-(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
2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3265050
[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3523385
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZRMWCMDOUIRSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S2/c1-13(2)10-23-20(28)16-11-30-18(24-16)12-31-21-26-25-19(17-4-3-9-29-17)27(21)15-7-5-14(22)6-8-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4316997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).