N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C22H22FN3OS — CID 58390963

IUPACN-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESC=CCc1ccc(-c2nnc(N(CCCC)C(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C22H22FN3OS/c1-3-5-15-26(21(27)18-9-6-7-10-19(18)23)22-25-24-20(28-22)17-13-11-16(8-4-2)12-14-17/h4,6-7,9-14H,2-3,5,8,15H2,1H3
InChIKeyYCXMYLFOCCWADH-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.52
Rot. Bonds8

About N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 58390963) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID58390963
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC NameN-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESC=CCc1ccc(-c2nnc(N(CCCC)C(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C22H22FN3OS/c1-3-5-15-26(21(27)18-9-6-7-10-19(18)23)22-25-24-20(28-22)17-13-11-16(8-4-2)12-14-17/h4,6-7,9-14H,2-3,5,8,15H2,1H3
InChIKeyYCXMYLFOCCWADH-UHFFFAOYSA-N
XLogP5.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 58390963) is N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is C=CCc1ccc(-c2nnc(N(CCCC)C(=O)c3ccccc3F)s2)cc1.
What is the InChIKey of N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is YCXMYLFOCCWADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-3-5-15-26(21(27)18-9-6-7-10-19(18)23)22-25-24-20(28-22)17-13-11-16(8-4-2)12-14-17/h4,6-7,9-14H,2-3,5,8,15H2,1H3.
What are the key properties of N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 395.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-N-[5-(4-prop-2-enylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 58390963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).