N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

C22H28N2O3 — CID 125010649

IUPACN-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C22H28N2O3/c1-2-20(16-25)24-21(26)22(8-11-27-12-9-22)14-17-5-3-6-18(13-17)19-7-4-10-23-15-19/h3-7,10,13,15,20,25H,2,8-9,11-12,14,16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVKUUJIBBQZJWFL-FQEVSTJZSA-N
MW368.48 g/mol
LogP2.97
Rot. Bonds7

About N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 125010649) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID125010649
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C22H28N2O3/c1-2-20(16-25)24-21(26)22(8-11-27-12-9-22)14-17-5-3-6-18(13-17)19-7-4-10-23-15-19/h3-7,10,13,15,20,25H,2,8-9,11-12,14,16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVKUUJIBBQZJWFL-FQEVSTJZSA-N
XLogP2.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124958697
N-[(2R)-1-methoxypropan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124952155
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112
N-(1-hydroxypropan-2-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082863
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083127
N-[(2R)-1-hydroxypropan-2-yl]-4-[[3-(4-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938713
N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
N-(2-hydroxyethyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082855
N-butan-2-yl-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082331
N-(1-methylcyclobutyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082879

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 125010649) is N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CC[C@@H](CO)NC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is VKUUJIBBQZJWFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-2-20(16-25)24-21(26)22(8-11-27-12-9-22)14-17-5-3-6-18(13-17)19-7-4-10-23-15-19/h3-7,10,13,15,20,25H,2,8-9,11-12,14,16H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 125010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).