N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H14N4OS — CID 4054270

IUPACN-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)c1
InChIInChI=1S/C19H14N4OS/c1-13-6-5-7-14(10-13)11-16(12-20)18-22-23-19(25-18)21-17(24)15-8-3-2-4-9-15/h2-11H,1H3,(H,21,23,24)
InChIKeyGUKVNFCMTAHFQU-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.16
Rot. Bonds4

About N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4054270) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4054270
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC NameN-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)c1
InChIInChI=1S/C19H14N4OS/c1-13-6-5-7-14(10-13)11-16(12-20)18-22-23-19(25-18)21-17(24)15-8-3-2-4-9-15/h2-11H,1H3,(H,21,23,24)
InChIKeyGUKVNFCMTAHFQU-UHFFFAOYSA-N
XLogP4.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3780090
N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4217181
N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 92988907
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
3-methyl-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzamide
CID 24898477
3-methoxy-N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3695224
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
N-(5-cyano-1,3-thiazol-2-yl)-3-methylbenzamide
CID 90603545
3-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319774
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide
CID 9212252

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 4054270) is N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(C=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)c1.
What is the InChIKey of N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GUKVNFCMTAHFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c1-13-6-5-7-14(10-13)11-16(12-20)18-22-23-19(25-18)21-17(24)15-8-3-2-4-9-15/h2-11H,1H3,(H,21,23,24).
What are the key properties of N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 346.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-cyano-2-(3-methylphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4054270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).