N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C20H20FN3OS — CID 3230599

IUPACN-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(F)cc1)c1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C20H20FN3OS/c1-3-4-12-24(19(25)15-8-10-17(21)11-9-15)20-23-22-18(26-20)16-7-5-6-14(2)13-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyWRQAKYPFCCRXIV-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.10
Rot. Bonds6

About N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3230599) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3230599
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC NameN-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(F)cc1)c1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C20H20FN3OS/c1-3-4-12-24(19(25)15-8-10-17(21)11-9-15)20-23-22-18(26-20)16-7-5-6-14(2)13-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyWRQAKYPFCCRXIV-UHFFFAOYSA-N
XLogP5.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butyl-4-fluoro-N-[5-(3-methylphenyl)-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 N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 3230599) is N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1ccc(F)cc1)c1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WRQAKYPFCCRXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-3-4-12-24(19(25)15-8-10-17(21)11-9-15)20-23-22-18(26-20)16-7-5-6-14(2)13-16/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 369.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3230599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).