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

C19H17ClFN3OS — CID 70693634

IUPACN-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C19H17ClFN3OS/c1-2-3-11-24(18(25)13-7-9-15(20)10-8-13)19-23-22-17(26-19)14-5-4-6-16(21)12-14/h4-10,12H,2-3,11H2,1H3
InChIKeyQIPZYKFTFMNIBT-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.44
Rot. Bonds6

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

N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 70693634) has the molecular formula C19H17ClFN3OS and a molecular weight of 389.88 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID70693634
Molecular FormulaC19H17ClFN3OS
Molecular Weight389.88 g/mol
Exact Mass389.08
IUPAC NameN-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C19H17ClFN3OS/c1-2-3-11-24(18(25)13-7-9-15(20)10-8-13)19-23-22-17(26-19)14-5-4-6-16(21)12-14/h4-10,12H,2-3,11H2,1H3
InChIKeyQIPZYKFTFMNIBT-UHFFFAOYSA-N
XLogP5.44
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 70693634) is N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1.
What is the InChIKey of N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QIPZYKFTFMNIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3OS/c1-2-3-11-24(18(25)13-7-9-15(20)10-8-13)19-23-22-17(26-19)14-5-4-6-16(21)12-14/h4-10,12H,2-3,11H2,1H3.
What are the key properties of N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 389.88 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 70693634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).