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

C27H24N4O2S — CID 21081931

IUPAC2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1
InChIInChI=1S/C27H24N4O2S/c1-19-8-10-20(11-9-19)18-33-26-22(17-28)25(21-5-2-3-6-23(21)29-26)30-12-14-31(15-13-30)27(32)24-7-4-16-34-24/h2-11,16H,12-15,18H2,1H3
InChIKeyMMHKBTVHSYKAPQ-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.02
Rot. Bonds5

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

2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081931) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081931
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1
InChIInChI=1S/C27H24N4O2S/c1-19-8-10-20(11-9-19)18-33-26-22(17-28)25(21-5-2-3-6-23(21)29-26)30-12-14-31(15-13-30)27(32)24-7-4-16-34-24/h2-11,16H,12-15,18H2,1H3
InChIKeyMMHKBTVHSYKAPQ-UHFFFAOYSA-N
XLogP5.02
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081931) is 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is Cc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is MMHKBTVHSYKAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-19-8-10-20(11-9-19)18-33-26-22(17-28)25(21-5-2-3-6-23(21)29-26)30-12-14-31(15-13-30)27(32)24-7-4-16-34-24/h2-11,16H,12-15,18H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 468.58 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).