2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone

C21H32FN3O3 — CID 58563777

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)CN2CCC(F)CC2)no1
InChIInChI=1S/C21H32FN3O3/c1-21(2,3)19-13-16(23-28-19)12-18(26)17-6-4-5-9-25(17)20(27)14-24-10-7-15(22)8-11-24/h13,15,17H,4-12,14H2,1-3H3/t17-/m0/s1
InChIKeySUQLXRRIBVCROE-KRWDZBQOSA-N
MW393.50 g/mol
LogP2.90
Rot. Bonds5

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone (PubChem CID 58563777) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone
PubChem CID58563777
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)CN2CCC(F)CC2)no1
InChIInChI=1S/C21H32FN3O3/c1-21(2,3)19-13-16(23-28-19)12-18(26)17-6-4-5-9-25(17)20(27)14-24-10-7-15(22)8-11-24/h13,15,17H,4-12,14H2,1-3H3/t17-/m0/s1
InChIKeySUQLXRRIBVCROE-KRWDZBQOSA-N
XLogP2.90
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 26742891
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-(4,4-difluoropiperidin-1-yl)-3-methylbutan-2-one
CID 58374260
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4,4-difluoropiperidine-1-carbonyl)piperidin-2-yl]ethanone
CID 58563751
2-(5-Tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone
CID 58563760
2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone
CID 58563773
1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 58563825
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone
CID 58563829
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4,4-difluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone
CID 58563883
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone
CID 58563891
2-(5-Tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone
CID 58563901
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone
CID 58563904
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone
CID 58563920

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone (CID 58563777) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)CN2CCC(F)CC2)no1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone?
The InChIKey is SUQLXRRIBVCROE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-21(2,3)19-13-16(23-28-19)12-18(26)17-6-4-5-9-25(17)20(27)14-24-10-7-15(22)8-11-24/h13,15,17H,4-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone has a molecular weight of 393.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(4-fluoropiperidin-1-yl)acetyl]piperidin-2-yl]ethanone is sourced from PubChem (CID 58563777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).