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

C20H19ClFN3OS — CID 70693635

IUPAC4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C20H19ClFN3OS/c1-2-3-4-12-25(19(26)14-8-10-16(21)11-9-14)20-24-23-18(27-20)15-6-5-7-17(22)13-15/h5-11,13H,2-4,12H2,1H3
InChIKeyPSMXYQGGVJFTPF-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.83
Rot. Bonds7

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

4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide (PubChem CID 70693635) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide
PubChem CID70693635
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C20H19ClFN3OS/c1-2-3-4-12-25(19(26)14-8-10-16(21)11-9-14)20-24-23-18(27-20)15-6-5-7-17(22)13-15/h5-11,13H,2-4,12H2,1H3
InChIKeyPSMXYQGGVJFTPF-UHFFFAOYSA-N
XLogP5.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-pentylbenzamide?
The IUPAC name of 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide (CID 70693635) is 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide.
What is the SMILES notation for 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide?
The canonical SMILES for 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide is CCCCCN(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-pentylbenzamide?
The InChIKey is PSMXYQGGVJFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-2-3-4-12-25(19(26)14-8-10-16(21)11-9-14)20-24-23-18(27-20)15-6-5-7-17(22)13-15/h5-11,13H,2-4,12H2,1H3.
What are the key properties of 4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide?
4-chloro-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-pentylbenzamide has a molecular weight of 403.91 g/mol, XLogP of 5.83, 7 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-pentylbenzamide is sourced from PubChem (CID 70693635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).