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

C17H23ClN3O4+ — CID 7373904

IUPAC[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCOc1cc(OC)c(C2=NO[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1Cl
InChIInChI=1S/C17H22ClN3O4/c1-20-4-6-21(7-5-20)17(22)16-9-13(19-25-16)11-8-12(18)15(24-3)10-14(11)23-2/h8,10,16H,4-7,9H2,1-3H3/p+1/t16-/m1/s1
InChIKeyFOCIZGIPOKNPFD-MRXNPFEDSA-O
MW368.84 g/mol
LogP0.21
Rot. Bonds4

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

[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 7373904) has the molecular formula C17H23ClN3O4+ and a molecular weight of 368.84 g/mol. Its IUPAC name is [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID7373904
Molecular FormulaC17H23ClN3O4+
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Name[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCOc1cc(OC)c(C2=NO[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1Cl
InChIInChI=1S/C17H22ClN3O4/c1-20-4-6-21(7-5-20)17(22)16-9-13(19-25-16)11-8-12(18)15(24-3)10-14(11)23-2/h8,10,16H,4-7,9H2,1-3H3/p+1/t16-/m1/s1
InChIKeyFOCIZGIPOKNPFD-MRXNPFEDSA-O
XLogP0.21
TPSA64.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2975347
[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7260075
[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46257569
(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7373745
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638457
[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638458
(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1249890
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2973618
3-(5-chloro-2,4-dimethoxyphenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 144746972
[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 20869160
(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1251909
(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 46257572

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 7373904) is [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is COc1cc(OC)c(C2=NO[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1Cl.
What is the InChIKey of [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is FOCIZGIPOKNPFD-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H22ClN3O4/c1-20-4-6-21(7-5-20)17(22)16-9-13(19-25-16)11-8-12(18)15(24-3)10-14(11)23-2/h8,10,16H,4-7,9H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 368.84 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7373904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).