5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C21H22N4O2S — CID 46320299

IUPAC5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NC(=O)CCCc1nnc(C(=O)Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-15(16-9-4-2-5-10-16)22-18(26)13-8-14-19-24-25-21(28-19)20(27)23-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyGBCLXCWCAQEEII-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.99
Rot. Bonds8

About 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320299) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320299
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NC(=O)CCCc1nnc(C(=O)Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-15(16-9-4-2-5-10-16)22-18(26)13-8-14-19-24-25-21(28-19)20(27)23-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyGBCLXCWCAQEEII-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868180
N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354712
5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92875861
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868165
N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867971
5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320303
N-(2-methylphenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868203
5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320305

Frequently Asked Questions

What is the IUPAC name of 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46320299) is 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is CC(NC(=O)CCCc1nnc(C(=O)Nc2ccccc2)s1)c1ccccc1.
What is the InChIKey of 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GBCLXCWCAQEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15(16-9-4-2-5-10-16)22-18(26)13-8-14-19-24-25-21(28-19)20(27)23-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).