2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

C13H12N4OS — CID 82179672

IUPAC2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccccc2CC#N)s1
InChIInChI=1S/C13H12N4OS/c1-2-11-16-17-13(19-11)15-12(18)10-6-4-3-5-9(10)7-8-14/h3-6H,2,7H2,1H3,(H,15,17,18)
InChIKeyPECIRZCQKDUAMH-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.42
Rot. Bonds4

About 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 82179672) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID82179672
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccccc2CC#N)s1
InChIInChI=1S/C13H12N4OS/c1-2-11-16-17-13(19-11)15-12(18)10-6-4-3-5-9(10)7-8-14/h3-6H,2,7H2,1H3,(H,15,17,18)
InChIKeyPECIRZCQKDUAMH-UHFFFAOYSA-N
XLogP2.42
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82179674
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylbenzamide
CID 2475480
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(3-methylbutanoylamino)benzamide
CID 17311855
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylbenzoyl)amino]benzamide
CID 17311355
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropanoylamino)benzoyl]amino]benzamide
CID 17312168
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-propoxybenzamide
CID 54787299
2,6-dichloro-N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 17311642
N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3,5-dimethoxybenzamide
CID 17311565
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxynaphthalene-2-carboxamide
CID 25480929
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
2-amino-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 110451183
2-amino-3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82546737

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (CID 82179672) is 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is CCc1nnc(NC(=O)c2ccccc2CC#N)s1.
What is the InChIKey of 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is PECIRZCQKDUAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-2-11-16-17-13(19-11)15-12(18)10-6-4-3-5-9(10)7-8-14/h3-6H,2,7H2,1H3,(H,15,17,18).
What are the key properties of 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 272.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 82179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).