5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H21FN6O2S2 — CID 46573810

IUPAC5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CSc2nnc(-c3ccco3)n2C2CCCCC2)s1
InChIInChI=1S/C22H21FN6O2S2/c23-14-8-10-15(11-9-14)24-20(30)21-27-25-18(33-21)13-32-22-28-26-19(17-7-4-12-31-17)29(22)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13H2,(H,24,30)
InChIKeyOHXXBSORHRPLII-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.58
Rot. Bonds7

About 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46573810) has the molecular formula C22H21FN6O2S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46573810
Molecular FormulaC22H21FN6O2S2
Molecular Weight484.58 g/mol
Exact Mass484.12
IUPAC Name5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CSc2nnc(-c3ccco3)n2C2CCCCC2)s1
InChIInChI=1S/C22H21FN6O2S2/c23-14-8-10-15(11-9-14)24-20(30)21-27-25-18(33-21)13-32-22-28-26-19(17-7-4-12-31-17)29(22)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13H2,(H,24,30)
InChIKeyOHXXBSORHRPLII-UHFFFAOYSA-N
XLogP5.58
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7817923
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CID 7417025
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7817817
4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27354237
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100
N-(3-acetylphenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777717
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21380548
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 41317411
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7030479
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768

Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46573810) is 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(CSc2nnc(-c3ccco3)n2C2CCCCC2)s1.
What is the InChIKey of 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OHXXBSORHRPLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S2/c23-14-8-10-15(11-9-14)24-20(30)21-27-25-18(33-21)13-32-22-28-26-19(17-7-4-12-31-17)29(22)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13H2,(H,24,30).
What are the key properties of 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46573810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).