[(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone

C22H24ClN3O3 — CID 90404684

IUPAC[(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](Nc2nc3cc(Cl)ccc3o2)[C@H]1C
InChIInChI=1S/C22H24ClN3O3/c1-3-28-19-9-5-4-7-16(19)21(27)26-12-6-8-17(14(26)2)24-22-25-18-13-15(23)10-11-20(18)29-22/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,24,25)/t14-,17+/m1/s1
InChIKeyUJACRBAZNUEFHY-PBHICJAKSA-N
MW413.91 g/mol
LogP4.99
Rot. Bonds5

About [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone

[(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone (PubChem CID 90404684) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
PubChem CID90404684
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](Nc2nc3cc(Cl)ccc3o2)[C@H]1C
InChIInChI=1S/C22H24ClN3O3/c1-3-28-19-9-5-4-7-16(19)21(27)26-12-6-8-17(14(26)2)24-22-25-18-13-15(23)10-11-20(18)29-22/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,24,25)/t14-,17+/m1/s1
InChIKeyUJACRBAZNUEFHY-PBHICJAKSA-N
XLogP4.99
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone 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

[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405506
[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 86271495
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271215
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320194
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]piperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 134503162
N-[(1S,2R)-2-(1,3-benzoxazol-2-ylamino)cyclopentyl]-2,6-diethoxybenzamide
CID 122438809
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,4-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118320080
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
(2-ethoxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249422
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118319980

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone (CID 90404684) is [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CCC[C@H](Nc2nc3cc(Cl)ccc3o2)[C@H]1C.
What is the InChIKey of [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is UJACRBAZNUEFHY-PBHICJAKSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-3-28-19-9-5-4-7-16(19)21(27)26-12-6-8-17(14(26)2)24-22-25-18-13-15(23)10-11-20(18)29-22/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,24,25)/t14-,17+/m1/s1.
What are the key properties of [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
[(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 413.91 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 90404684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).