5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C23H34N6O2S — CID 46320195

IUPAC5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CCN(CCCNC(=O)CCCc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1
InChIInChI=1S/C23H34N6O2S/c1-3-28-14-16-29(17-15-28)13-5-12-24-20(30)6-4-7-21-26-27-23(32-21)22(31)25-19-10-8-18(2)9-11-19/h8-11H,3-7,12-17H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyNQBPYPOIXDDHFR-UHFFFAOYSA-N
MW458.63 g/mol
LogP2.57
Rot. Bonds11

About 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320195) has the molecular formula C23H34N6O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320195
Molecular FormulaC23H34N6O2S
Molecular Weight458.63 g/mol
Exact Mass458.25
IUPAC Name5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CCN(CCCNC(=O)CCCc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1
InChIInChI=1S/C23H34N6O2S/c1-3-28-14-16-29(17-15-28)13-5-12-24-20(30)6-4-7-21-26-27-23(32-21)22(31)25-19-10-8-18(2)9-11-19/h8-11H,3-7,12-17H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyNQBPYPOIXDDHFR-UHFFFAOYSA-N
XLogP2.57
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-oxo-3-[3-(4-propylpiperazin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354535
N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354692
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870
5-[[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319829
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320373
N-(4-methylphenyl)-5-[[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319830
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320137
5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354661
5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50777111
5-[4-(furan-2-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320147

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320195) is 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCN1CCN(CCCNC(=O)CCCc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1.
What is the InChIKey of 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NQBPYPOIXDDHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2S/c1-3-28-14-16-29(17-15-28)13-5-12-24-20(30)6-4-7-21-26-27-23(32-21)22(31)25-19-10-8-18(2)9-11-19/h8-11H,3-7,12-17H2,1-2H3,(H,24,30)(H,25,31).
What are the key properties of 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).