2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide

C22H27N3O3 — CID 28960225

IUPAC2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(OC)cc2)on1
InChIInChI=1S/C22H27N3O3/c1-4-11-25(2)22(26)13-17-9-10-23-15-18(17)12-19-14-21(28-24-19)16-5-7-20(27-3)8-6-16/h1,5-8,14,17-18,23H,9-13,15H2,2-3H3/t17-,18-/m0/s1
InChIKeyXJXRPKLOVXUJFW-ROUUACIJSA-N
MW381.48 g/mol
LogP2.60
Rot. Bonds7

About 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide

2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide (PubChem CID 28960225) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide
PubChem CID28960225
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(OC)cc2)on1
InChIInChI=1S/C22H27N3O3/c1-4-11-25(2)22(26)13-17-9-10-23-15-18(17)12-19-14-21(28-24-19)16-5-7-20(27-3)8-6-16/h1,5-8,14,17-18,23H,9-13,15H2,2-3H3/t17-,18-/m0/s1
InChIKeyXJXRPKLOVXUJFW-ROUUACIJSA-N
XLogP2.60
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid
CID 26743332
2-[3-[(5-acetyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide
CID 163173223
2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide
CID 40777343
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-phenylacetamide
CID 74734735
N-benzyl-N-methyl-2-[(3R,4R)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 162916581
N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide
CID 25314002
N-[(4-fluorophenyl)methyl]-2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 40777425
2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40777410
N-methyl-2-[(3R,4S)-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide
CID 26743346
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734822
2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162917916
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74734759

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide (CID 28960225) is 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide is C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(OC)cc2)on1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?
The InChIKey is XJXRPKLOVXUJFW-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-11-25(2)22(26)13-17-9-10-23-15-18(17)12-19-14-21(28-24-19)16-5-7-20(27-3)8-6-16/h1,5-8,14,17-18,23H,9-13,15H2,2-3H3/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?
2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide has a molecular weight of 381.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 28960225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).