4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide

C22H23FN2O2S — CID 7216635

IUPAC4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H23FN2O2S/c1-2-3-13-27-20-9-7-16(8-10-20)21(26)24-12-11-19-15-28-22(25-19)17-5-4-6-18(23)14-17/h4-10,14-15H,2-3,11-13H2,1H3,(H,24,26)
InChIKeyKCNHJRXHIGMKRC-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.10
Rot. Bonds9

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

4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide (PubChem CID 7216635) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
PubChem CID7216635
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H23FN2O2S/c1-2-3-13-27-20-9-7-16(8-10-20)21(26)24-12-11-19-15-28-22(25-19)17-5-4-6-18(23)14-17/h4-10,14-15H,2-3,11-13H2,1H3,(H,24,26)
InChIKeyKCNHJRXHIGMKRC-UHFFFAOYSA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
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-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide (CID 7216635) is 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide is CCCCOc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide?
The InChIKey is KCNHJRXHIGMKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-2-3-13-27-20-9-7-16(8-10-20)21(26)24-12-11-19-15-28-22(25-19)17-5-4-6-18(23)14-17/h4-10,14-15H,2-3,11-13H2,1H3,(H,24,26).
What are the key properties of 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide?
4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide has a molecular weight of 398.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide is sourced from PubChem (CID 7216635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).