[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H27N5O3 — CID 146157833

IUPAC[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC[C@](C)(O)c1cc(C2CCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)no1
InChIInChI=1S/C22H27N5O3/c1-4-22(3,29)20-13-18(25-30-20)16-10-9-15(2)26(14-16)21(28)17-7-5-6-8-19(17)27-23-11-12-24-27/h5-8,11-13,15-16,29H,4,9-10,14H2,1-3H3/t15?,16?,22-/m0/s1
InChIKeyWUQIKHJVPQKMFW-LGHDPPOTSA-N
MW409.49 g/mol
LogP3.28
Rot. Bonds5

About [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 146157833) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID146157833
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC[C@](C)(O)c1cc(C2CCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)no1
InChIInChI=1S/C22H27N5O3/c1-4-22(3,29)20-13-18(25-30-20)16-10-9-15(2)26(14-16)21(28)17-7-5-6-8-19(17)27-23-11-12-24-27/h5-8,11-13,15-16,29H,4,9-10,14H2,1-3H3/t15?,16?,22-/m0/s1
InChIKeyWUQIKHJVPQKMFW-LGHDPPOTSA-N
XLogP3.28
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146676327
sodium;hydride;[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;iodomethane;[(2R,5R)-5-[5-(2-methoxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 159115643
cyclopropyl-[3-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-1,2-oxazol-5-yl]methanone
CID 121315954
[(2R,5R)-5-[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121315932
[(2R,5R)-5-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344748
[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344978
[(2R,5R)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
[(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 139565446
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)tetrazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314107
[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314116
[5-[4-(1-hydroxyethyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123669680

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 146157833) is [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is CC[C@](C)(O)c1cc(C2CCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)no1.
What is the InChIKey of [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WUQIKHJVPQKMFW-LGHDPPOTSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-22(3,29)20-13-18(25-30-20)16-10-9-15(2)26(14-16)21(28)17-7-5-6-8-19(17)27-23-11-12-24-27/h5-8,11-13,15-16,29H,4,9-10,14H2,1-3H3/t15?,16?,22-/m0/s1.
What are the key properties of [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 409.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 146157833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).