[1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium

C23H25N4O4S- — CID 163669934

IUPAC[1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium
SMILESO=C(c1cccs1)N1CCN(c2c([NH+]([O-])[O-])c(=O)n(C3CCCC3)c3ccccc23)CC1
InChIInChI=1S/C23H25N4O4S/c28-22(19-10-5-15-32-19)25-13-11-24(12-14-25)20-17-8-3-4-9-18(17)26(16-6-1-2-7-16)23(29)21(20)27(30)31/h3-5,8-10,15-16,27H,1-2,6-7,11-14H2/q-1
InChIKeyJBPYSVYDERCKGB-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.65
Rot. Bonds4

About [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium

[1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium (PubChem CID 163669934) has the molecular formula C23H25N4O4S- and a molecular weight of 453.54 g/mol. Its IUPAC name is [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium.

Molecular Properties

Compound Name[1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium
PubChem CID163669934
Molecular FormulaC23H25N4O4S-
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name[1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium
SMILESO=C(c1cccs1)N1CCN(c2c([NH+]([O-])[O-])c(=O)n(C3CCCC3)c3ccccc23)CC1
InChIInChI=1S/C23H25N4O4S/c28-22(19-10-5-15-32-19)25-13-11-24(12-14-25)20-17-8-3-4-9-18(17)26(16-6-1-2-7-16)23(29)21(20)27(30)31/h3-5,8-10,15-16,27H,1-2,6-7,11-14H2/q-1
InChIKeyJBPYSVYDERCKGB-UHFFFAOYSA-N
XLogP2.65
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-amino-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 71166960
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
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-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
[4-(2,6-difluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113081223
2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 21081944
4-(4-benzoylpiperazin-1-yl)-1-methyl-3-methylsulfonylquinolin-2-one;N-[4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinolin-3-yl]benzenesulfonamide;methane;4-methyl-N-[1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]benzenesulfonamide;N-[1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]benzenesulfonamide
CID 157103416
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081877
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133370657

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium?
The IUPAC name of [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium (CID 163669934) is [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium.
What is the SMILES notation for [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium?
The canonical SMILES for [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium is O=C(c1cccs1)N1CCN(c2c([NH+]([O-])[O-])c(=O)n(C3CCCC3)c3ccccc23)CC1.
What is the InChIKey of [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium?
The InChIKey is JBPYSVYDERCKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N4O4S/c28-22(19-10-5-15-32-19)25-13-11-24(12-14-25)20-17-8-3-4-9-18(17)26(16-6-1-2-7-16)23(29)21(20)27(30)31/h3-5,8-10,15-16,27H,1-2,6-7,11-14H2/q-1.
What are the key properties of [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium?
[1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium has a molecular weight of 453.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]-dioxidoazanium is sourced from PubChem (CID 163669934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).