(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

C21H18ClN5O2S — CID 55824716

IUPAC(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc(Cl)ccc2c1)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H18ClN5O2S/c22-18-6-4-14-12-15(3-5-16(14)23-18)21(28)27-9-7-26(8-10-27)13-19-24-20(25-29-19)17-2-1-11-30-17/h1-6,11-12H,7-10,13H2
InChIKeyFAHUPFIHSJMRLJ-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.96
Rot. Bonds4

About (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 55824716) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID55824716
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC Name(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc(Cl)ccc2c1)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H18ClN5O2S/c22-18-6-4-14-12-15(3-5-16(14)23-18)21(28)27-9-7-26(8-10-27)13-19-24-20(25-29-19)17-2-1-11-30-17/h1-6,11-12H,7-10,13H2
InChIKeyFAHUPFIHSJMRLJ-UHFFFAOYSA-N
XLogP3.96
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
CID 24610075
(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30125621
[4-(methoxymethyl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26109899
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55891170
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
(7-fluoroquinoxalin-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 112844575
(2-chloro-4-nitrophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26083851
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610082
N-[[4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 46492606
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55483698
(2-methylfuran-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30126332

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 55824716) is (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is FAHUPFIHSJMRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c22-18-6-4-14-12-15(3-5-16(14)23-18)21(28)27-9-7-26(8-10-27)13-19-24-20(25-29-19)17-2-1-11-30-17/h1-6,11-12H,7-10,13H2.
What are the key properties of (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 439.93 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55824716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).