2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

C19H24Cl2N4O2 — CID 120995020

IUPAC2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1coc(-c2ccc(Cl)cc2)n1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C19H23ClN4O2.ClH/c20-15-3-1-14(2-4-15)19-22-16(13-26-19)11-18(25)24-8-5-17(12-24)23-9-6-21-7-10-23;/h1-4,13,17,21H,5-12H2;1H
InChIKeySPSHKMSTZLWXMO-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.47
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (PubChem CID 120995020) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
PubChem CID120995020
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1coc(-c2ccc(Cl)cc2)n1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C19H23ClN4O2.ClH/c20-15-3-1-14(2-4-15)19-22-16(13-26-19)11-18(25)24-8-5-17(12-24)23-9-6-21-7-10-23;/h1-4,13,17,21H,5-12H2;1H
InChIKeySPSHKMSTZLWXMO-UHFFFAOYSA-N
XLogP2.47
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124697594
(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124703265
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 120658276
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 119596276
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546423
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanone
CID 119411851
N-(2-aminoethyl)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481974
(2-phenyl-1,3-oxazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996015
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 167852418
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-methyl-N-piperidin-4-ylacetamide
CID 119444124

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (CID 120995020) is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is Cl.O=C(Cc1coc(-c2ccc(Cl)cc2)n1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The InChIKey is SPSHKMSTZLWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2.ClH/c20-15-3-1-14(2-4-15)19-22-16(13-26-19)11-18(25)24-8-5-17(12-24)23-9-6-21-7-10-23;/h1-4,13,17,21H,5-12H2;1H.
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride has a molecular weight of 411.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120995020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).