5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

C21H21N3O3S — CID 16572094

IUPAC5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)Nc3nnc(C4CCCCC4)s3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13(25)14-7-9-15(10-8-14)17-11-12-18(27-17)19(26)22-21-24-23-20(28-21)16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,22,24,26)
InChIKeyZYFDWLRBDOFMNQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.30
Rot. Bonds5

About 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (PubChem CID 16572094) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
PubChem CID16572094
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)Nc3nnc(C4CCCCC4)s3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13(25)14-7-9-15(10-8-14)17-11-12-18(27-17)19(26)22-21-24-23-20(28-21)16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,22,24,26)
InChIKeyZYFDWLRBDOFMNQ-UHFFFAOYSA-N
XLogP5.30
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (CID 16572094) is 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is CC(=O)c1ccc(-c2ccc(C(=O)Nc3nnc(C4CCCCC4)s3)o2)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The InChIKey is ZYFDWLRBDOFMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13(25)14-7-9-15(10-8-14)17-11-12-18(27-17)19(26)22-21-24-23-20(28-21)16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,22,24,26).
What are the key properties of 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 16572094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).