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

C27H21N5O2S — CID 21081879

IUPAC1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1
InChIInChI=1S/C27H21N5O2S/c28-16-19-7-9-20(10-8-19)18-32-23-5-2-1-4-21(23)25(22(17-29)26(32)33)30-11-13-31(14-12-30)27(34)24-6-3-15-35-24/h1-10,15H,11-14,18H2
InChIKeyOUSOTYMXTLJOEA-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.82
Rot. Bonds4

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

1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081879) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081879
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1
InChIInChI=1S/C27H21N5O2S/c28-16-19-7-9-20(10-8-19)18-32-23-5-2-1-4-21(23)25(22(17-29)26(32)33)30-11-13-31(14-12-30)27(34)24-6-3-15-35-24/h1-10,15H,11-14,18H2
InChIKeyOUSOTYMXTLJOEA-UHFFFAOYSA-N
XLogP3.82
TPSA93.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 21081944
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081877
1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 58799218
1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081868
1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699670
2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081937
2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 58799121
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699625
azane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 159792567
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162306393
1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 89052513

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081879) is 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is OUSOTYMXTLJOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c28-16-19-7-9-20(10-8-19)18-32-23-5-2-1-4-21(23)25(22(17-29)26(32)33)30-11-13-31(14-12-30)27(34)24-6-3-15-35-24/h1-10,15H,11-14,18H2.
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 479.57 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).