[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C16H18ClN3O2 — CID 798832

IUPAC[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H18ClN3O2/c1-11-14(16(21)20-9-7-19(2)8-10-20)15(18-22-11)12-5-3-4-6-13(12)17/h3-6H,7-10H2,1-2H3
InChIKeyRBYGUFHTZJFRDC-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.69
Rot. Bonds2

About [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 798832) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID798832
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H18ClN3O2/c1-11-14(16(21)20-9-7-19(2)8-10-20)15(18-22-11)12-5-3-4-6-13(12)17/h3-6H,7-10H2,1-2H3
InChIKeyRBYGUFHTZJFRDC-UHFFFAOYSA-N
XLogP2.69
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Nucleozin
CID 2863945
5-methyl-3,6-diphenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 4250909
4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
CID 96590
N-[5-Methyl-3-O-tolyl-isoxazole-4-carboxylic acid amide] boronic acid
CID 2815
N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]carbonyl}glycine
CID 426788
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 700029
[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl][2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl]methanone
CID 2797972
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](1,4-thiazinan-4-yl)methanone
CID 2804980
[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 743794
(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrolidin-1-ylmethanone
CID 822394
N4-azepan-1-yl-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 2726141
5-methyl-3-phenyl-6-(p-[dimethylaminomethyl]phenyl)-isoxazolo[4,5-c]pyridin-4(5H)-one
CID 334509

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 798832) is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C)CC1.
What is the InChIKey of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RBYGUFHTZJFRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-11-14(16(21)20-9-7-19(2)8-10-20)15(18-22-11)12-5-3-4-6-13(12)17/h3-6H,7-10H2,1-2H3.
What are the key properties of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 319.79 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 798832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).