3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C18H20ClN5O — CID 75524387

IUPAC3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(Cc3cc(Cl)nc4ccccc34)CC2)no1
InChIInChI=1S/C18H20ClN5O/c1-13-20-18(22-25-13)12-24-8-6-23(7-9-24)11-14-10-17(19)21-16-5-3-2-4-15(14)16/h2-5,10H,6-9,11-12H2,1H3
InChIKeyPFOIBRKOOPBCHY-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.90
Rot. Bonds4

About 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 75524387) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID75524387
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(Cc3cc(Cl)nc4ccccc34)CC2)no1
InChIInChI=1S/C18H20ClN5O/c1-13-20-18(22-25-13)12-24-8-6-23(7-9-24)11-14-10-17(19)21-16-5-3-2-4-15(14)16/h2-5,10H,6-9,11-12H2,1H3
InChIKeyPFOIBRKOOPBCHY-UHFFFAOYSA-N
XLogP2.90
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-methyl-3-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 97317023
5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 99449132
3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 75433334
5-methyl-3-[[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 139023471
3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 165431847
3-[[4-[2-(2-ethylphenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 50961018
3-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 165431907
N-methyl-N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]pyridin-2-amine
CID 155975492
3-(3-chlorophenyl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 56782004
3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 133342756
(4-chloro-3-fluorophenyl)-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 132971521
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 75524387) is 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCN(Cc3cc(Cl)nc4ccccc34)CC2)no1.
What is the InChIKey of 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is PFOIBRKOOPBCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-13-20-18(22-25-13)12-24-8-6-23(7-9-24)11-14-10-17(19)21-16-5-3-2-4-15(14)16/h2-5,10H,6-9,11-12H2,1H3.
What are the key properties of 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 357.85 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 75524387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).