2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C21H35N3O4 — CID 166535479

IUPAC2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(OCC2CCN(CCO)CC2)no1
InChIInChI=1S/C21H35N3O4/c1-15(2)20(21(26)24-8-4-5-16(24)3)18-13-19(22-28-18)27-14-17-6-9-23(10-7-17)11-12-25/h13,15-17,20,25H,4-12,14H2,1-3H3
InChIKeyFRUUPMZIIBGRQU-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.51
Rot. Bonds8

About 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 166535479) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
PubChem CID166535479
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(OCC2CCN(CCO)CC2)no1
InChIInChI=1S/C21H35N3O4/c1-15(2)20(21(26)24-8-4-5-16(24)3)18-13-19(22-28-18)27-14-17-6-9-23(10-7-17)11-12-25/h13,15-17,20,25H,4-12,14H2,1-3H3
InChIKeyFRUUPMZIIBGRQU-UHFFFAOYSA-N
XLogP2.51
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate
CID 142573039
2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 169000448
3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 169000555
tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 166535802
tert-butyl 4-[[5-[3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 167303046
2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane
CID 169116733
N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 169116809
1-[3-methyl-2-[3-(2-oxoethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168901236
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]azetidine-1-carboxylate
CID 169000411
(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one
CID 167538047
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156885117
N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide
CID 142572642

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 166535479) is 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is CC(C)C(C(=O)N1CCCC1C)c1cc(OCC2CCN(CCO)CC2)no1.
What is the InChIKey of 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is FRUUPMZIIBGRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-15(2)20(21(26)24-8-4-5-16(24)3)18-13-19(22-28-18)27-14-17-6-9-23(10-7-17)11-12-25/h13,15-17,20,25H,4-12,14H2,1-3H3.
What are the key properties of 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 393.53 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 166535479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).