2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C24H31FN4O4 — CID 110079503

IUPAC2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1
InChIInChI=1S/C24H31FN4O4/c1-3-19-15-22(33-26-19)24(31)29-9-8-21(32-20-6-4-18(25)5-7-20)17(16-29)14-23(30)28-12-10-27(2)11-13-28/h4-7,15,17,21H,3,8-14,16H2,1-2H3/t17-,21-/m0/s1
InChIKeyPMFDRJSXSCUZHC-UWJYYQICSA-N
MW458.53 g/mol
LogP2.45
Rot. Bonds6

About 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110079503) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110079503
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1
InChIInChI=1S/C24H31FN4O4/c1-3-19-15-22(33-26-19)24(31)29-9-8-21(32-20-6-4-18(25)5-7-20)17(16-29)14-23(30)28-12-10-27(2)11-13-28/h4-7,15,17,21H,3,8-14,16H2,1-2H3/t17-,21-/m0/s1
InChIKeyPMFDRJSXSCUZHC-UWJYYQICSA-N
XLogP2.45
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284
2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078544
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078955
2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078543
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417
2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
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)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078463
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110079601
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 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) is 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1.
What is the InChIKey of 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PMFDRJSXSCUZHC-UWJYYQICSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-3-19-15-22(33-26-19)24(31)29-9-8-21(32-20-6-4-18(25)5-7-20)17(16-29)14-23(30)28-12-10-27(2)11-13-28/h4-7,15,17,21H,3,8-14,16H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 458.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).