4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid

C20H27N3O4 — CID 59161816

IUPAC4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C20H27N3O4/c1-14(2)18-21-20(27-22-18)23-11-9-15(10-12-23)4-3-13-26-17-7-5-16(6-8-17)19(24)25/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,25)
InChIKeyGPOWKAZKTLAXOI-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.97
Rot. Bonds8

About 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid

4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid (PubChem CID 59161816) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
PubChem CID59161816
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C20H27N3O4/c1-14(2)18-21-20(27-22-18)23-11-9-15(10-12-23)4-3-13-26-17-7-5-16(6-8-17)19(24)25/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,25)
InChIKeyGPOWKAZKTLAXOI-UHFFFAOYSA-N
XLogP3.97
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-{5-[4-(Propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid
CID 10249979
1-({4-[5-(4-Ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 11501764
1-[[4-[5-[4-(2-Fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 137385122
4-[2-Oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoic acid
CID 68326492
[3-(5-Ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 53568975
[4-(Cyclopropylmethoxy)phenyl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 72147287
4-[3-[4-(1-Methylpiperidin-3-yl)oxyphenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 155522033
3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N,N-dimethylpropanamide
CID 155539878
1-[4-[4-[5-(4-Hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 155559596
{4-[(3-Isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidino}(4-methoxyphenyl)methanone
CID 91888786
(4-Methoxyphenyl)-[3-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91918929
1-(4-Butoxybenzoyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
CID 91888827

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid (CID 59161816) is 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid is CC(C)c1noc(N2CCC(CCCOc3ccc(C(=O)O)cc3)CC2)n1.
What is the InChIKey of 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid?
The InChIKey is GPOWKAZKTLAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14(2)18-21-20(27-22-18)23-11-9-15(10-12-23)4-3-13-26-17-7-5-16(6-8-17)19(24)25/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid?
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid is sourced from PubChem (CID 59161816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).