5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C20H19FN4O2S — CID 46320349

IUPAC5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCc1cccc(F)c1
InChIInChI=1S/C20H19FN4O2S/c21-15-7-4-6-14(12-15)13-22-17(26)10-5-11-18-24-25-20(28-18)19(27)23-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,22,26)(H,23,27)
InChIKeyQXDQLAWXEZYDML-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.57
Rot. Bonds8

About 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320349) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320349
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCc1cccc(F)c1
InChIInChI=1S/C20H19FN4O2S/c21-15-7-4-6-14(12-15)13-22-17(26)10-5-11-18-24-25-20(28-18)19(27)23-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,22,26)(H,23,27)
InChIKeyQXDQLAWXEZYDML-UHFFFAOYSA-N
XLogP3.57
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320303
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320405
5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354456
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320353
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 75177585
5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319988
N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330036

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46320349) is 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCc1cccc(F)c1.
What is the InChIKey of 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QXDQLAWXEZYDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-15-7-4-6-14(12-15)13-22-17(26)10-5-11-18-24-25-20(28-18)19(27)23-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,22,26)(H,23,27).
What are the key properties of 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).