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

C16H11N5OS — CID 647154

IUPAC3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccncc2)s1
InChIInChI=1S/C16H11N5OS/c1-21(15(22)13-4-2-3-11(9-13)10-17)16-20-19-14(23-16)12-5-7-18-8-6-12/h2-9H,1H3
InChIKeyQJPGLDSJPWXMTG-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.75
Rot. Bonds3

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

3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 647154) has the molecular formula C16H11N5OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID647154
Molecular FormulaC16H11N5OS
Molecular Weight321.37 g/mol
Exact Mass321.07
IUPAC Name3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccncc2)s1
InChIInChI=1S/C16H11N5OS/c1-21(15(22)13-4-2-3-11(9-13)10-17)16-20-19-14(23-16)12-5-7-18-8-6-12/h2-9H,1H3
InChIKeyQJPGLDSJPWXMTG-UHFFFAOYSA-N
XLogP2.75
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 647154) is 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccncc2)s1.
What is the InChIKey of 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is QJPGLDSJPWXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS/c1-21(15(22)13-4-2-3-11(9-13)10-17)16-20-19-14(23-16)12-5-7-18-8-6-12/h2-9H,1H3.
What are the key properties of 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 321.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 647154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).