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

C15H19ClN3O2+ — CID 7260075

IUPAC[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)CC1
InChIInChI=1S/C15H18ClN3O2/c1-18-6-8-19(9-7-18)15(20)14-10-13(17-21-14)11-2-4-12(16)5-3-11/h2-5,14H,6-10H2,1H3/p+1/t14-/m1/s1
InChIKeyIKFNVGZNGWYBOQ-CQSZACIVSA-O
MW308.79 g/mol
LogP0.19
Rot. Bonds2

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

[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 7260075) has the molecular formula C15H19ClN3O2+ and a molecular weight of 308.79 g/mol. Its IUPAC name is [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID7260075
Molecular FormulaC15H19ClN3O2+
Molecular Weight308.79 g/mol
Exact Mass308.12
IUPAC Name[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)CC1
InChIInChI=1S/C15H18ClN3O2/c1-18-6-8-19(9-7-18)15(20)14-10-13(17-21-14)11-2-4-12(16)5-3-11/h2-5,14H,6-10H2,1H3/p+1/t14-/m1/s1
InChIKeyIKFNVGZNGWYBOQ-CQSZACIVSA-O
XLogP0.19
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3158123
[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7373904
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 40503563
[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98184504
3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 14998678
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 171133345
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19493432
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 129367099
3-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46963515
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 94808896
3-(4-chlorophenyl)-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 24712265

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 7260075) is [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)CC1.
What is the InChIKey of [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is IKFNVGZNGWYBOQ-CQSZACIVSA-O. The full InChI is InChI=1S/C15H18ClN3O2/c1-18-6-8-19(9-7-18)15(20)14-10-13(17-21-14)11-2-4-12(16)5-3-11/h2-5,14H,6-10H2,1H3/p+1/t14-/m1/s1.
What are the key properties of [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 308.79 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7260075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).