2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide

C13H12N4O2S — CID 82179674

IUPAC2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOCc1nnc(NC(=O)c2ccccc2CC#N)s1
InChIInChI=1S/C13H12N4O2S/c1-19-8-11-16-17-13(20-11)15-12(18)10-5-3-2-4-9(10)6-7-14/h2-5H,6,8H2,1H3,(H,15,17,18)
InChIKeyNEXHEHZMZDSIQY-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.00
Rot. Bonds5

About 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide

2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 82179674) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID82179674
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOCc1nnc(NC(=O)c2ccccc2CC#N)s1
InChIInChI=1S/C13H12N4O2S/c1-19-8-11-16-17-13(20-11)15-12(18)10-5-3-2-4-9(10)6-7-14/h2-5H,6,8H2,1H3,(H,15,17,18)
InChIKeyNEXHEHZMZDSIQY-UHFFFAOYSA-N
XLogP2.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179672
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide
CID 17224943
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 734582
2-chloro-N-[5-[(4-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 15472881
N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3,5-dimethoxybenzamide
CID 17311565
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 84561012
2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 74982501
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4,6-dimethylpyridine-2-carboxamide
CID 19224449
2-(2-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53370769
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 35540738
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 82179674) is 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide is COCc1nnc(NC(=O)c2ccccc2CC#N)s1.
What is the InChIKey of 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is NEXHEHZMZDSIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-19-8-11-16-17-13(20-11)15-12(18)10-5-3-2-4-9(10)6-7-14/h2-5H,6,8H2,1H3,(H,15,17,18).
What are the key properties of 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 288.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 82179674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).