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

C21H15N5OS — CID 509431

IUPAC4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2nnc(NCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H15N5OS/c22-12-14-8-10-16(11-9-14)19(27)24-21-26-25-20(28-21)23-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,13H2,(H,23,25)(H,24,26,27)
InChIKeyIAQQDXQVRZPYNV-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.43
Rot. Bonds5

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

4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509431) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509431
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2nnc(NCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H15N5OS/c22-12-14-8-10-16(11-9-14)19(27)24-21-26-25-20(28-21)23-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,13H2,(H,23,25)(H,24,26,27)
InChIKeyIAQQDXQVRZPYNV-UHFFFAOYSA-N
XLogP4.43
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509431) is 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is N#Cc1ccc(C(=O)Nc2nnc(NCc3cccc4ccccc34)s2)cc1.
What is the InChIKey of 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is IAQQDXQVRZPYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c22-12-14-8-10-16(11-9-14)19(27)24-21-26-25-20(28-21)23-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,13H2,(H,23,25)(H,24,26,27).
What are the key properties of 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 385.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).