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

C21H22N4O2S — CID 46320303

IUPAC5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(CNC(=O)CCCc2nnc(C(=O)Nc3ccccc3)s2)c1
InChIInChI=1S/C21H22N4O2S/c1-15-7-5-8-16(13-15)14-22-18(26)11-6-12-19-24-25-21(28-19)20(27)23-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,22,26)(H,23,27)
InChIKeyRLWUWJCGINQSTA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.74
Rot. Bonds8

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

5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320303) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320303
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(CNC(=O)CCCc2nnc(C(=O)Nc3ccccc3)s2)c1
InChIInChI=1S/C21H22N4O2S/c1-15-7-5-8-16(13-15)14-22-18(26)11-6-12-19-24-25-21(28-19)20(27)23-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,22,26)(H,23,27)
InChIKeyRLWUWJCGINQSTA-UHFFFAOYSA-N
XLogP3.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354456
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349
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-fluorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320405
5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320353
N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320137
5-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320154
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
5-[4-(furan-2-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320147
5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46320303) is 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(CNC(=O)CCCc2nnc(C(=O)Nc3ccccc3)s2)c1.
What is the InChIKey of 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RLWUWJCGINQSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-7-5-8-16(13-15)14-22-18(26)11-6-12-19-24-25-21(28-19)20(27)23-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).