[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium

C22H25ClN3O2+ — CID 9255199

IUPAC[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccccc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-15(17-6-2-3-7-18(17)23)24-14-21(27)26-12-10-16(11-13-26)22-25-19-8-4-5-9-20(19)28-22/h2-9,15-16,24H,10-14H2,1H3/p+1/t15-/m1/s1
InChIKeyKLYFQVRPCWFEPO-OAHLLOKOSA-O
MW398.91 g/mol
LogP3.51
Rot. Bonds5

About [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium

[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium (PubChem CID 9255199) has the molecular formula C22H25ClN3O2+ and a molecular weight of 398.91 g/mol. Its IUPAC name is [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
PubChem CID9255199
Molecular FormulaC22H25ClN3O2+
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccccc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-15(17-6-2-3-7-18(17)23)24-14-21(27)26-12-10-16(11-13-26)22-25-19-8-4-5-9-20(19)28-22/h2-9,15-16,24H,10-14H2,1H3/p+1/t15-/m1/s1
InChIKeyKLYFQVRPCWFEPO-OAHLLOKOSA-O
XLogP3.51
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 21008031
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 51144937
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-chlorophenoxy)propan-1-one
CID 55704465
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94123933
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]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 24545076
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
4-(1,3-benzoxazol-2-yl)-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]piperidine-1-carboxamide
CID 126447658
1-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51320756
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 17489605

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium (CID 9255199) is [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccccc1Cl.
What is the InChIKey of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The InChIKey is KLYFQVRPCWFEPO-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H24ClN3O2/c1-15(17-6-2-3-7-18(17)23)24-14-21(27)26-12-10-16(11-13-26)22-25-19-8-4-5-9-20(19)28-22/h2-9,15-16,24H,10-14H2,1H3/p+1/t15-/m1/s1.
What are the key properties of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium has a molecular weight of 398.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9255199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).