(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone

C24H25ClN2O3 — CID 100632464

IUPAC(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone
SMILESC[C@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H25ClN2O3/c1-16(28)23-21(22(26-30-23)19-7-9-20(25)10-8-19)24(29)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,16,18,28H,11-15H2,1H3/t16-/m0/s1
InChIKeyKDLMOKFNTGUPHP-INIZCTEOSA-N
MW424.93 g/mol
LogP5.14
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone (PubChem CID 100632464) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone
PubChem CID100632464
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone
SMILESC[C@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H25ClN2O3/c1-16(28)23-21(22(26-30-23)19-7-9-20(25)10-8-19)24(29)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,16,18,28H,11-15H2,1H3/t16-/m0/s1
InChIKeyKDLMOKFNTGUPHP-INIZCTEOSA-N
XLogP5.14
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 124877442
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 162793272
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 162847069
[5-[(1S)-1-hydroxyethyl]-3-phenyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 100632764
N-[1-[5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 162822751
1-[4-[3-(4-fluorophenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 162913152
(4-benzylpiperazin-1-yl)-[5-(1-hydroxyethyl)-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone
CID 162800298
3-(4-chlorophenyl)-N-cyclopentyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 162800200
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(1-hydroxyethyl)-3-phenyl-1,2-oxazol-4-yl]methanone
CID 162800213
5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 162957038
3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-N-[(1R)-1-phenylethyl]-1,2-oxazole-4-carboxamide
CID 124875243
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone (CID 100632464) is (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone is C[C@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone?
The InChIKey is KDLMOKFNTGUPHP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-16(28)23-21(22(26-30-23)19-7-9-20(25)10-8-19)24(29)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,16,18,28H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone has a molecular weight of 424.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 100632464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).