ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate

C19H20BrFN6O4 — CID 90758406

IUPACethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1-c1coc(N2CCC(Oc3cc(F)ccc3Br)CC2)n1
InChIInChI=1S/C19H20BrFN6O4/c1-2-29-17(28)10-27-18(23-24-25-27)15-11-30-19(22-15)26-7-5-13(6-8-26)31-16-9-12(21)3-4-14(16)20/h3-4,9,11,13H,2,5-8,10H2,1H3
InChIKeyGHBRUXWGGJKBGI-UHFFFAOYSA-N
MW495.31 g/mol
LogP2.84
Rot. Bonds7

About ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate

ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate (PubChem CID 90758406) has the molecular formula C19H20BrFN6O4 and a molecular weight of 495.31 g/mol. Its IUPAC name is ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate
PubChem CID90758406
Molecular FormulaC19H20BrFN6O4
Molecular Weight495.31 g/mol
Exact Mass494.07
IUPAC Nameethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1-c1coc(N2CCC(Oc3cc(F)ccc3Br)CC2)n1
InChIInChI=1S/C19H20BrFN6O4/c1-2-29-17(28)10-27-18(23-24-25-27)15-11-30-19(22-15)26-7-5-13(6-8-26)31-16-9-12(21)3-4-14(16)20/h3-4,9,11,13H,2,5-8,10H2,1H3
InChIKeyGHBRUXWGGJKBGI-UHFFFAOYSA-N
XLogP2.84
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate with MolForge

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Related Compounds

2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 59738186
ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
CID 90967015
[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate
CID 151575284
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 71089126
2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid
CID 66696801
5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-(2H-tetrazol-5-yl)-1,2,4-oxadiazole
CID 141208894
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 66696800
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
CID 175263110
2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
CID 66696824
5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
CID 25204790
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
CID 56671917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate (CID 90758406) is ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1-c1coc(N2CCC(Oc3cc(F)ccc3Br)CC2)n1.
What is the InChIKey of ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate?
The InChIKey is GHBRUXWGGJKBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN6O4/c1-2-29-17(28)10-27-18(23-24-25-27)15-11-30-19(22-15)26-7-5-13(6-8-26)31-16-9-12(21)3-4-14(16)20/h3-4,9,11,13H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate?
ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate has a molecular weight of 495.31 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate is sourced from PubChem (CID 90758406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).