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

C19H18FN3O2S — CID 4559101

IUPAC4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H18FN3O2S/c1-2-3-12-25-16-10-6-13(7-11-16)17(24)21-19-23-22-18(26-19)14-4-8-15(20)9-5-14/h4-11H,2-3,12H2,1H3,(H,21,23,24)
InChIKeyVSSKUYRUWHNWSE-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.78
Rot. Bonds7

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

4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4559101) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4559101
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H18FN3O2S/c1-2-3-12-25-16-10-6-13(7-11-16)17(24)21-19-23-22-18(26-19)14-4-8-15(20)9-5-14/h4-11H,2-3,12H2,1H3,(H,21,23,24)
InChIKeyVSSKUYRUWHNWSE-UHFFFAOYSA-N
XLogP4.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 4559101) is 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VSSKUYRUWHNWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-2-3-12-25-16-10-6-13(7-11-16)17(24)21-19-23-22-18(26-19)14-4-8-15(20)9-5-14/h4-11H,2-3,12H2,1H3,(H,21,23,24).
What are the key properties of 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4559101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).