[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone

C23H26N2O4 — CID 42286355

IUPAC[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCCC[C@H]4CCO)cc3o2)cc1
InChIInChI=1S/C23H26N2O4/c1-28-19-8-5-16(6-9-19)14-22-24-20-10-7-17(15-21(20)29-22)23(27)25-12-3-2-4-18(25)11-13-26/h5-10,15,18,26H,2-4,11-14H2,1H3/t18-/m0/s1
InChIKeyPVVXRJXVFCVRFM-SFHVURJKSA-N
MW394.47 g/mol
LogP3.80
Rot. Bonds6

About [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone

[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone (PubChem CID 42286355) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
PubChem CID42286355
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCCC[C@H]4CCO)cc3o2)cc1
InChIInChI=1S/C23H26N2O4/c1-28-19-8-5-16(6-9-19)14-22-24-20-10-7-17(15-21(20)29-22)23(27)25-12-3-2-4-18(25)11-13-26/h5-10,15,18,26H,2-4,11-14H2,1H3/t18-/m0/s1
InChIKeyPVVXRJXVFCVRFM-SFHVURJKSA-N
XLogP3.80
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone with MolForge

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Related Compounds

[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
CID 25491297
N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089603
[2-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 84580383
[2-(2-hydroxyethyl)piperidin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 110887007
[2-(2-hydroxyethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 60742117
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 24816683
ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate
CID 42594899
2-[(4-methoxyphenyl)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25478646
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 110903145
(2,6-dimethyl-4-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 77081763
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
3H-benzimidazol-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 43421691

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The IUPAC name of [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone (CID 42286355) is [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone.
What is the SMILES notation for [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The canonical SMILES for [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone is COc1ccc(Cc2nc3ccc(C(=O)N4CCCC[C@H]4CCO)cc3o2)cc1.
What is the InChIKey of [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The InChIKey is PVVXRJXVFCVRFM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-19-8-5-16(6-9-19)14-22-24-20-10-7-17(15-21(20)29-22)23(27)25-12-3-2-4-18(25)11-13-26/h5-10,15,18,26H,2-4,11-14H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone has a molecular weight of 394.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone is sourced from PubChem (CID 42286355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).