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

C27H21N5O2S — CID 21081928

IUPAC2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1
InChIInChI=1S/C27H21N5O2S/c28-16-19-7-9-20(10-8-19)18-34-26-22(17-29)25(21-4-1-2-5-23(21)30-26)31-11-13-32(14-12-31)27(33)24-6-3-15-35-24/h1-10,15H,11-14,18H2
InChIKeyQTLUYTZHMCZHDN-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.58
Rot. Bonds5

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

2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081928) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081928
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1
InChIInChI=1S/C27H21N5O2S/c28-16-19-7-9-20(10-8-19)18-34-26-22(17-29)25(21-4-1-2-5-23(21)30-26)31-11-13-32(14-12-31)27(33)24-6-3-15-35-24/h1-10,15H,11-14,18H2
InChIKeyQTLUYTZHMCZHDN-UHFFFAOYSA-N
XLogP4.58
TPSA93.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081928) is 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is QTLUYTZHMCZHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c28-16-19-7-9-20(10-8-19)18-34-26-22(17-29)25(21-4-1-2-5-23(21)30-26)31-11-13-32(14-12-31)27(33)24-6-3-15-35-24/h1-10,15H,11-14,18H2.
What are the key properties of 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 479.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).