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

C24H27N5O2S — CID 21081927

IUPAC2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N
InChIInChI=1S/C24H27N5O2S/c1-27(2)10-6-15-31-23-19(17-25)22(18-7-3-4-8-20(18)26-23)28-11-13-29(14-12-28)24(30)21-9-5-16-32-21/h3-5,7-9,16H,6,10-15H2,1-2H3
InChIKeyXBRLXSULHPHHCD-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.46
Rot. Bonds7

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

2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081927) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081927
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N
InChIInChI=1S/C24H27N5O2S/c1-27(2)10-6-15-31-23-19(17-25)22(18-7-3-4-8-20(18)26-23)28-11-13-29(14-12-28)24(30)21-9-5-16-32-21/h3-5,7-9,16H,6,10-15H2,1-2H3
InChIKeyXBRLXSULHPHHCD-UHFFFAOYSA-N
XLogP3.46
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081927) is 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1C#N.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is XBRLXSULHPHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-27(2)10-6-15-31-23-19(17-25)22(18-7-3-4-8-20(18)26-23)28-11-13-29(14-12-28)24(30)21-9-5-16-32-21/h3-5,7-9,16H,6,10-15H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 449.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).