2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole

C26H31ClN4O — CID 45280650

IUPAC2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CCN(c2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C26H31ClN4O/c1-20-25(28-26(32-20)21-5-7-22(27)8-6-21)19-29-15-17-31(18-16-29)24-11-9-23(10-12-24)30-13-3-2-4-14-30/h5-12H,2-4,13-19H2,1H3
InChIKeyWSZFCKDCRIOHOX-UHFFFAOYSA-N
MW451.01 g/mol
LogP5.62
Rot. Bonds5

About 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole

2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 45280650) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole
PubChem CID45280650
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CCN(c2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C26H31ClN4O/c1-20-25(28-26(32-20)21-5-7-22(27)8-6-21)19-29-15-17-31(18-16-29)24-11-9-23(10-12-24)30-13-3-2-4-14-30/h5-12H,2-4,13-19H2,1H3
InChIKeyWSZFCKDCRIOHOX-UHFFFAOYSA-N
XLogP5.62
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
CID 58540560
2-(4-chlorophenyl)-5-methyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-1,3-oxazole
CID 45191743
N-[2-(azepan-1-yl)ethyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859822
N-methyl-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
CID 22577703
1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one
CID 58540607
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 178059455
2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
CID 25449704
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]piperidine-4-carboxamide
CID 92662420
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 122175211
N-butyl-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859816

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole (CID 45280650) is 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCN(c2ccc(N3CCCCC3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is WSZFCKDCRIOHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-20-25(28-26(32-20)21-5-7-22(27)8-6-21)19-29-15-17-31(18-16-29)24-11-9-23(10-12-24)30-13-3-2-4-14-30/h5-12H,2-4,13-19H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole?
2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 451.01 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 45280650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).