2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H30N4O4 — CID 110078284

IUPAC2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)no1
InChIInChI=1S/C23H30N4O4/c1-17-14-20(24-31-17)23(29)27-9-8-21(30-19-6-4-3-5-7-19)18(16-27)15-22(28)26-12-10-25(2)11-13-26/h3-7,14,18,21H,8-13,15-16H2,1-2H3/t18-,21-/m0/s1
InChIKeyILWWWEDOXQWHIB-RXVVDRJESA-N
MW426.52 g/mol
LogP2.06
Rot. Bonds5

About 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110078284) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110078284
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)no1
InChIInChI=1S/C23H30N4O4/c1-17-14-20(24-31-17)23(29)27-9-8-21(30-19-6-4-3-5-7-19)18(16-27)15-22(28)26-12-10-25(2)11-13-26/h3-7,14,18,21H,8-13,15-16H2,1-2H3/t18-,21-/m0/s1
InChIKeyILWWWEDOXQWHIB-RXVVDRJESA-N
XLogP2.06
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078544
1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone
CID 110078279
2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078543
2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079503
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
3-(1,5-dimethylpyrazol-4-yl)-1-[(3S,4S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-phenoxypiperidin-1-yl]propan-1-one
CID 110078278
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078955
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110328449
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97422827

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110078284) is 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)no1.
What is the InChIKey of 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ILWWWEDOXQWHIB-RXVVDRJESA-N. The full InChI is InChI=1S/C23H30N4O4/c1-17-14-20(24-31-17)23(29)27-9-8-21(30-19-6-4-3-5-7-19)18(16-27)15-22(28)26-12-10-25(2)11-13-26/h3-7,14,18,21H,8-13,15-16H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 426.52 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110078284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).