[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C20H24ClN3O4 — CID 171133397

IUPAC[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCCO3)CC2)CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C20H24ClN3O4/c1-20(13-16(22-28-20)14-4-6-15(21)7-5-14)19(26)24-10-8-23(9-11-24)18(25)17-3-2-12-27-17/h4-7,17H,2-3,8-13H2,1H3
InChIKeyQPXRJCMXURFBGW-UHFFFAOYSA-N
MW405.88 g/mol
LogP2.07
Rot. Bonds3

About [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 171133397) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID171133397
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCCO3)CC2)CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C20H24ClN3O4/c1-20(13-16(22-28-20)14-4-6-15(21)7-5-14)19(26)24-10-8-23(9-11-24)18(25)17-3-2-12-27-17/h4-7,17H,2-3,8-13H2,1H3
InChIKeyQPXRJCMXURFBGW-UHFFFAOYSA-N
XLogP2.07
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone with MolForge

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Related Compounds

[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 93077111
(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
azepan-1-yl-[(5R)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]methanone
CID 97465776
[3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 102551798
[4-[4-(5-chloro-3-pyridinyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274440
[4-[4-(5-chloro-2-pyridinyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274435
[4-[4-(3-chlorophenyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86272765
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 8008885
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 171133397) is [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone is CC1(C(=O)N2CCN(C(=O)C3CCCO3)CC2)CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is QPXRJCMXURFBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-20(13-16(22-28-20)14-4-6-15(21)7-5-14)19(26)24-10-8-23(9-11-24)18(25)17-3-2-12-27-17/h4-7,17H,2-3,8-13H2,1H3.
What are the key properties of [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 405.88 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 171133397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).