2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid

C25H31N3O5 — CID 70843324

IUPAC2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid
SMILESCOCc1cc(-c2nc(C3=CC(COCC(=O)O)CC=C3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C25H31N3O5/c1-17-6-3-4-11-28(17)22-10-9-20(13-21(22)15-31-2)25-26-24(27-33-25)19-8-5-7-18(12-19)14-32-16-23(29)30/h5,8-10,12-13,17-18H,3-4,6-7,11,14-16H2,1-2H3,(H,29,30)
InChIKeyPXVGEXXCYQBFAI-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.32
Rot. Bonds9

About 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid

2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid (PubChem CID 70843324) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid
PubChem CID70843324
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid
SMILESCOCc1cc(-c2nc(C3=CC(COCC(=O)O)CC=C3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C25H31N3O5/c1-17-6-3-4-11-28(17)22-10-9-20(13-21(22)15-31-2)25-26-24(27-33-25)19-8-5-7-18(12-19)14-32-16-23(29)30/h5,8-10,12-13,17-18H,3-4,6-7,11,14-16H2,1-2H3,(H,29,30)
InChIKeyPXVGEXXCYQBFAI-UHFFFAOYSA-N
XLogP4.32
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 174613823
5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 76685326
1-[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 70836752
tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate
CID 91114213
tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate
CID 66678478
3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole
CID 158125323
5-[3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)aniline
CID 25255377
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 175265204
tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 129390357
tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 129380101
tert-butyl 3-[7-[5-[4-[(2S)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 129380102
2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
CID 174613957

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid?
The IUPAC name of 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid (CID 70843324) is 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid is COCc1cc(-c2nc(C3=CC(COCC(=O)O)CC=C3)no2)ccc1N1CCCCC1C.
What is the InChIKey of 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid?
The InChIKey is PXVGEXXCYQBFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-6-3-4-11-28(17)22-10-9-20(13-21(22)15-31-2)25-26-24(27-33-25)19-8-5-7-18(12-19)14-32-16-23(29)30/h5,8-10,12-13,17-18H,3-4,6-7,11,14-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid?
2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid is sourced from PubChem (CID 70843324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).