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

C24H26N4O2S — CID 21081937

IUPAC2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C24H26N4O2S/c1-2-3-6-11-28-20-9-5-4-8-18(20)22(19(17-25)23(28)29)26-12-14-27(15-13-26)24(30)21-10-7-16-31-21/h4-5,7-10,16H,2-3,6,11-15H2,1H3
InChIKeyBUZYEMRABXBDQM-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.09
Rot. Bonds6

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

2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081937) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081937
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C24H26N4O2S/c1-2-3-6-11-28-20-9-5-4-8-18(20)22(19(17-25)23(28)29)26-12-14-27(15-13-26)24(30)21-10-7-16-31-21/h4-5,7-10,16H,2-3,6,11-15H2,1H3
InChIKeyBUZYEMRABXBDQM-UHFFFAOYSA-N
XLogP4.09
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
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
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-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699670
azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 159906364
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
CID 58799186
2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,5-naphthyridine-3-carbonitrile
CID 59699676
1-propyl-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoxalin-2-one
CID 53131492
3-amino-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 71166960

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081937) is 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CCCCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.
What is the InChIKey of 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is BUZYEMRABXBDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-2-3-6-11-28-20-9-5-4-8-18(20)22(19(17-25)23(28)29)26-12-14-27(15-13-26)24(30)21-10-7-16-31-21/h4-5,7-10,16H,2-3,6,11-15H2,1H3.
What are the key properties of 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 434.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).