4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide

C18H15ClFN3OS — CID 70681006

IUPAC4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C18H15ClFN3OS/c1-2-10-23(17(24)12-6-8-14(19)9-7-12)18-22-21-16(25-18)13-4-3-5-15(20)11-13/h3-9,11H,2,10H2,1H3
InChIKeyRIXFOQNIWHLRBF-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.05
Rot. Bonds5

About 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide

4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide (PubChem CID 70681006) has the molecular formula C18H15ClFN3OS and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide
PubChem CID70681006
Molecular FormulaC18H15ClFN3OS
Molecular Weight375.86 g/mol
Exact Mass375.06
IUPAC Name4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C18H15ClFN3OS/c1-2-10-23(17(24)12-6-8-14(19)9-7-12)18-22-21-16(25-18)13-4-3-5-15(20)11-13/h3-9,11H,2,10H2,1H3
InChIKeyRIXFOQNIWHLRBF-UHFFFAOYSA-N
XLogP5.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide?
The IUPAC name of 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide (CID 70681006) is 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide.
What is the SMILES notation for 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide?
The canonical SMILES for 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide is CCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1.
What is the InChIKey of 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide?
The InChIKey is RIXFOQNIWHLRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3OS/c1-2-10-23(17(24)12-6-8-14(19)9-7-12)18-22-21-16(25-18)13-4-3-5-15(20)11-13/h3-9,11H,2,10H2,1H3.
What are the key properties of 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide?
4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide has a molecular weight of 375.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide is sourced from PubChem (CID 70681006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).