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

C27H30N4O2S — CID 21081926

IUPAC2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1c(OCCC2CCCCC2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H30N4O2S/c28-19-22-25(30-13-15-31(16-14-30)27(32)24-11-6-18-34-24)21-9-4-5-10-23(21)29-26(22)33-17-12-20-7-2-1-3-8-20/h4-6,9-11,18,20H,1-3,7-8,12-17H2
InChIKeyZININYWHDHLAMI-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.48
Rot. Bonds6

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

2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081926) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081926
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1c(OCCC2CCCCC2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H30N4O2S/c28-19-22-25(30-13-15-31(16-14-30)27(32)24-11-6-18-34-24)21-9-4-5-10-23(21)29-26(22)33-17-12-20-7-2-1-3-8-20/h4-6,9-11,18,20H,1-3,7-8,12-17H2
InChIKeyZININYWHDHLAMI-UHFFFAOYSA-N
XLogP5.48
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081926) is 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1c(OCCC2CCCCC2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is ZININYWHDHLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c28-19-22-25(30-13-15-31(16-14-30)27(32)24-11-6-18-34-24)21-9-4-5-10-23(21)29-26(22)33-17-12-20-7-2-1-3-8-20/h4-6,9-11,18,20H,1-3,7-8,12-17H2.
What are the key properties of 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 474.63 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).