[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone

C21H28FN3O3 — CID 135109651

IUPAC[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone
SMILESCCC1(C)CCCN(C(=O)c2c(N(C)C)noc2-c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C21H28FN3O3/c1-6-21(2)10-7-11-25(13-21)20(26)17-18(28-23-19(17)24(3)4)14-8-9-15(22)16(12-14)27-5/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyXBENUEOPHUTMHM-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.21
Rot. Bonds5

About [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone

[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone (PubChem CID 135109651) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone
PubChem CID135109651
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone
SMILESCCC1(C)CCCN(C(=O)c2c(N(C)C)noc2-c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C21H28FN3O3/c1-6-21(2)10-7-11-25(13-21)20(26)17-18(28-23-19(17)24(3)4)14-8-9-15(22)16(12-14)27-5/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyXBENUEOPHUTMHM-UHFFFAOYSA-N
XLogP4.21
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
CID 135108537
2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride
CID 154916045
[2-(aminomethyl)morpholin-4-yl]-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
CID 135119760
4-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carbonyl]-1-propylpiperazin-2-one
CID 135106296
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
3-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135093405
5-(4-fluoro-3-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 135088984
5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135115467
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(3-methoxybutyl)-1,2-oxazole-4-carboxamide
CID 135107775
3-(dimethylamino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135116547
3-(dimethylamino)-N-[3-(dimethylamino)-3-oxopropyl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135090287
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
CID 135117414

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone (CID 135109651) is [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone is CCC1(C)CCCN(C(=O)c2c(N(C)C)noc2-c2ccc(F)c(OC)c2)C1.
What is the InChIKey of [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone?
The InChIKey is XBENUEOPHUTMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-6-21(2)10-7-11-25(13-21)20(26)17-18(28-23-19(17)24(3)4)14-8-9-15(22)16(12-14)27-5/h8-9,12H,6-7,10-11,13H2,1-5H3.
What are the key properties of [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone?
[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone has a molecular weight of 389.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 135109651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).