2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

C18H19BrN6O4 — CID 158005296

IUPAC2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESCc1ccc(Br)cc1OC1CCN(c2cc(-c3nnn(CC(=O)O)n3)on2)CC1
InChIInChI=1S/C18H19BrN6O4/c1-11-2-3-12(19)8-14(11)28-13-4-6-24(7-5-13)16-9-15(29-22-16)18-20-23-25(21-18)10-17(26)27/h2-3,8-9,13H,4-7,10H2,1H3,(H,26,27)
InChIKeyXMDZBFQJPGSDGR-UHFFFAOYSA-N
MW463.29 g/mol
LogP2.53
Rot. Bonds6

About 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 158005296) has the molecular formula C18H19BrN6O4 and a molecular weight of 463.29 g/mol. Its IUPAC name is 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID158005296
Molecular FormulaC18H19BrN6O4
Molecular Weight463.29 g/mol
Exact Mass462.07
IUPAC Name2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESCc1ccc(Br)cc1OC1CCN(c2cc(-c3nnn(CC(=O)O)n3)on2)CC1
InChIInChI=1S/C18H19BrN6O4/c1-11-2-3-12(19)8-14(11)28-13-4-6-24(7-5-13)16-9-15(29-22-16)18-20-23-25(21-18)10-17(26)27/h2-3,8-9,13H,4-7,10H2,1H3,(H,26,27)
InChIKeyXMDZBFQJPGSDGR-UHFFFAOYSA-N
XLogP2.53
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid with MolForge

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Related Compounds

2-[5-[3-[4-(5-fluoro-2-methylbenzoyl)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539741
2-[5-(3-piperazin-1-yl-1,2-oxazol-5-yl)tetrazol-2-yl]acetic acid
CID 68754005
2-[5-[3-[4-[2-(1-methylcyclopropyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539924
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid;2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
CID 159447810
ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
CID 90967015
1-[5-[3-[4-(2-ethyl-5-fluorobenzoyl)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propan-2-one
CID 58539862
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid
CID 91574152
4-bromo-1-methyl-2-(4-methylcyclohexyl)oxybenzene
CID 107283955
2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (CID 158005296) is 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is Cc1ccc(Br)cc1OC1CCN(c2cc(-c3nnn(CC(=O)O)n3)on2)CC1.
What is the InChIKey of 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is XMDZBFQJPGSDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O4/c1-11-2-3-12(19)8-14(11)28-13-4-6-24(7-5-13)16-9-15(29-22-16)18-20-23-25(21-18)10-17(26)27/h2-3,8-9,13H,4-7,10H2,1H3,(H,26,27).
What are the key properties of 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 463.29 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 158005296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).