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

C23H26N4O3S — CID 46320347

IUPAC5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)CCCc2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C23H26N4O3S/c1-2-30-19-13-11-17(12-14-19)15-16-24-20(28)9-6-10-21-26-27-23(31-21)22(29)25-18-7-4-3-5-8-18/h3-5,7-8,11-14H,2,6,9-10,15-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyVVIUBIPXSHXULR-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.87
Rot. Bonds11

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

5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320347) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320347
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)CCCc2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C23H26N4O3S/c1-2-30-19-13-11-17(12-14-19)15-16-24-20(28)9-6-10-21-26-27-23(31-21)22(29)25-18-7-4-3-5-8-18/h3-5,7-8,11-14H,2,6,9-10,15-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyVVIUBIPXSHXULR-UHFFFAOYSA-N
XLogP3.87
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-5-[3-oxo-3-(2-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354578
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320303
5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354339
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
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320386
2-N-phenyl-5-N-(2-phenylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353949
5-[3-oxo-3-[3-(4-propylpiperazin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354535

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46320347) is 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is CCOc1ccc(CCNC(=O)CCCc2nnc(C(=O)Nc3ccccc3)s2)cc1.
What is the InChIKey of 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VVIUBIPXSHXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-30-19-13-11-17(12-14-19)15-16-24-20(28)9-6-10-21-26-27-23(31-21)22(29)25-18-7-4-3-5-8-18/h3-5,7-8,11-14H,2,6,9-10,15-16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).