1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone

C21H21ClN2O3 — CID 24545076

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H21ClN2O3/c1-26-18-7-6-16(22)12-15(18)13-20(25)24-10-8-14(9-11-24)21-23-17-4-2-3-5-19(17)27-21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyJZJLCJGBFXXRRM-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.44
Rot. Bonds4

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 24545076) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID24545076
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H21ClN2O3/c1-26-18-7-6-16(22)12-15(18)13-20(25)24-10-8-14(9-11-24)21-23-17-4-2-3-5-19(17)27-21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyJZJLCJGBFXXRRM-UHFFFAOYSA-N
XLogP4.44
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
4-(1,3-benzoxazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 86912723
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-chlorophenoxy)propan-1-one
CID 55704465
2-(5-chloro-2-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559727
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
2-(5-chloro-2-methoxyphenyl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 126793023
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55410711

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone (CID 24545076) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone is COc1ccc(Cl)cc1CC(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is JZJLCJGBFXXRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-26-18-7-6-16(22)12-15(18)13-20(25)24-10-8-14(9-11-24)21-23-17-4-2-3-5-19(17)27-21/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 384.86 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 24545076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).