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

C19H17FN4O3S — CID 86900766

IUPACN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(Cc3ccccc3F)s2)c1
InChIInChI=1S/C19H17FN4O3S/c1-2-16(26)21-12-7-8-15(25)13(10-12)18(27)22-19-24-23-17(28-19)9-11-5-3-4-6-14(11)20/h3-8,10,25H,2,9H2,1H3,(H,21,26)(H,22,24,27)
InChIKeySJKDMRLLSALNGO-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.57
Rot. Bonds6

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

N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide (PubChem CID 86900766) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide
PubChem CID86900766
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(Cc3ccccc3F)s2)c1
InChIInChI=1S/C19H17FN4O3S/c1-2-16(26)21-12-7-8-15(25)13(10-12)18(27)22-19-24-23-17(28-19)9-11-5-3-4-6-14(11)20/h3-8,10,25H,2,9H2,1H3,(H,21,26)(H,22,24,27)
InChIKeySJKDMRLLSALNGO-UHFFFAOYSA-N
XLogP3.57
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119777307
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 23819133
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851
(2R)-2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119319928
4-ethoxy-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 86938318
3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 120500550
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxynaphthalene-2-carboxamide
CID 25480929
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926390
3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea
CID 111109536

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide (CID 86900766) is N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide is CCC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(Cc3ccccc3F)s2)c1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide?
The InChIKey is SJKDMRLLSALNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-2-16(26)21-12-7-8-15(25)13(10-12)18(27)22-19-24-23-17(28-19)9-11-5-3-4-6-14(11)20/h3-8,10,25H,2,9H2,1H3,(H,21,26)(H,22,24,27).
What are the key properties of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide?
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide has a molecular weight of 400.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-5-(propanoylamino)benzamide is sourced from PubChem (CID 86900766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).