N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide

C24H27FN4OS — CID 90991673

IUPACN-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCN3CCC3)cc2)s1
InChIInChI=1S/C24H27FN4OS/c1-2-3-16-29(23(30)20-7-4-5-8-21(20)25)24-27-26-22(31-24)19-11-9-18(10-12-19)13-17-28-14-6-15-28/h4-5,7-12H,2-3,6,13-17H2,1H3
InChIKeyAHJMCFKDSRNOGS-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.04
Rot. Bonds9

About N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide

N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide (PubChem CID 90991673) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide
PubChem CID90991673
Molecular FormulaC24H27FN4OS
Molecular Weight438.57 g/mol
Exact Mass438.19
IUPAC NameN-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCN3CCC3)cc2)s1
InChIInChI=1S/C24H27FN4OS/c1-2-3-16-29(23(30)20-7-4-5-8-21(20)25)24-27-26-22(31-24)19-11-9-18(10-12-19)13-17-28-14-6-15-28/h4-5,7-12H,2-3,6,13-17H2,1H3
InChIKeyAHJMCFKDSRNOGS-UHFFFAOYSA-N
XLogP5.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide 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-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide?
The IUPAC name of N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide (CID 90991673) is N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide.
What is the SMILES notation for N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide?
The canonical SMILES for N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCN3CCC3)cc2)s1.
What is the InChIKey of N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide?
The InChIKey is AHJMCFKDSRNOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-2-3-16-29(23(30)20-7-4-5-8-21(20)25)24-27-26-22(31-24)19-11-9-18(10-12-19)13-17-28-14-6-15-28/h4-5,7-12H,2-3,6,13-17H2,1H3.
What are the key properties of N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide?
N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide has a molecular weight of 438.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide is sourced from PubChem (CID 90991673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).