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

C12H10N4OS — CID 82179662

IUPAC3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cccc(CC#N)c2)s1
InChIInChI=1S/C12H10N4OS/c1-8-15-16-12(18-8)14-11(17)10-4-2-3-9(7-10)5-6-13/h2-4,7H,5H2,1H3,(H,14,16,17)
InChIKeySIVRUTYEFJLCRF-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.16
Rot. Bonds3

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

3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 82179662) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID82179662
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cccc(CC#N)c2)s1
InChIInChI=1S/C12H10N4OS/c1-8-15-16-12(18-8)14-11(17)10-4-2-3-9(7-10)5-6-13/h2-4,7H,5H2,1H3,(H,14,16,17)
InChIKeySIVRUTYEFJLCRF-UHFFFAOYSA-N
XLogP2.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 78884527
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 46493816
3-(cyanomethyl)benzohydrazide
CID 68715824
4-(aminomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82546952
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
4-(cyanomethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179647
3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 43033712
N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 2449777
2,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 16644458

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 82179662) is 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1nnc(NC(=O)c2cccc(CC#N)c2)s1.
What is the InChIKey of 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is SIVRUTYEFJLCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-8-15-16-12(18-8)14-11(17)10-4-2-3-9(7-10)5-6-13/h2-4,7H,5H2,1H3,(H,14,16,17).
What are the key properties of 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 258.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 82179662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).