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

C24H26N4O2S — CID 21081945

IUPAC2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N
InChIInChI=1S/C24H26N4O2S/c1-2-3-6-15-30-23-19(17-25)22(18-8-4-5-9-20(18)26-23)27-11-13-28(14-12-27)24(29)21-10-7-16-31-21/h4-5,7-10,16H,2-3,6,11-15H2,1H3
InChIKeyXVWOPWWVBZEOIX-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.70
Rot. Bonds7

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

2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081945) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081945
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N
InChIInChI=1S/C24H26N4O2S/c1-2-3-6-15-30-23-19(17-25)22(18-8-4-5-9-20(18)26-23)27-11-13-28(14-12-27)24(29)21-10-7-16-31-21/h4-5,7-10,16H,2-3,6,11-15H2,1H3
InChIKeyXVWOPWWVBZEOIX-UHFFFAOYSA-N
XLogP4.70
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.70
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-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081945) is 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CCCCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N.
What is the InChIKey of 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is XVWOPWWVBZEOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-2-3-6-15-30-23-19(17-25)22(18-8-4-5-9-20(18)26-23)27-11-13-28(14-12-27)24(29)21-10-7-16-31-21/h4-5,7-10,16H,2-3,6,11-15H2,1H3.
What are the key properties of 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 434.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxy-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).