2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C23H24N4O2S — CID 21081932

IUPAC2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N
InChIInChI=1S/C23H24N4O2S/c1-2-3-14-29-22-18(16-24)21(17-7-4-5-8-19(17)25-22)26-10-12-27(13-11-26)23(28)20-9-6-15-30-20/h4-9,15H,2-3,10-14H2,1H3
InChIKeyDABKHCRSGRVAQE-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.31
Rot. Bonds6

About 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081932) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081932
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N
InChIInChI=1S/C23H24N4O2S/c1-2-3-14-29-22-18(16-24)21(17-7-4-5-8-19(17)25-22)26-10-12-27(13-11-26)23(28)20-9-6-15-30-20/h4-9,15H,2-3,10-14H2,1H3
InChIKeyDABKHCRSGRVAQE-UHFFFAOYSA-N
XLogP4.31
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081932) is 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CCCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N.
What is the InChIKey of 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is DABKHCRSGRVAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-2-3-14-29-22-18(16-24)21(17-7-4-5-8-19(17)25-22)26-10-12-27(13-11-26)23(28)20-9-6-15-30-20/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 420.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).