N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide

C22H22FN3OS — CID 58390862

IUPACN-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide
SMILESC=Cc1ccc(-c2nnc(N(CCC(C)C)C(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C22H22FN3OS/c1-4-16-9-11-17(12-10-16)20-24-25-22(28-20)26(14-13-15(2)3)21(27)18-7-5-6-8-19(18)23/h4-12,15H,1,13-14H2,2-3H3
InChIKeyAHYVHPDUSNQECX-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.68
Rot. Bonds7

About N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide

N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide (PubChem CID 58390862) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide
PubChem CID58390862
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC NameN-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide
SMILESC=Cc1ccc(-c2nnc(N(CCC(C)C)C(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C22H22FN3OS/c1-4-16-9-11-17(12-10-16)20-24-25-22(28-20)26(14-13-15(2)3)21(27)18-7-5-6-8-19(18)23/h4-12,15H,1,13-14H2,2-3H3
InChIKeyAHYVHPDUSNQECX-UHFFFAOYSA-N
XLogP5.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide (CID 58390862) is N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide is C=Cc1ccc(-c2nnc(N(CCC(C)C)C(=O)c3ccccc3F)s2)cc1.
What is the InChIKey of N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide?
The InChIKey is AHYVHPDUSNQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-4-16-9-11-17(12-10-16)20-24-25-22(28-20)26(14-13-15(2)3)21(27)18-7-5-6-8-19(18)23/h4-12,15H,1,13-14H2,2-3H3.
What are the key properties of N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide?
N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide has a molecular weight of 395.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethenylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 58390862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).