2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid

C18H21N3O4 — CID 146141595

IUPAC2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid
SMILESCc1noc(CC2CCCN(C(=O)c3cccc(CC(=O)O)c3)C2)n1
InChIInChI=1S/C18H21N3O4/c1-12-19-16(25-20-12)9-14-5-3-7-21(11-14)18(24)15-6-2-4-13(8-15)10-17(22)23/h2,4,6,8,14H,3,5,7,9-11H2,1H3,(H,22,23)
InChIKeyKFWAIBLPCCJTTI-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.10
Rot. Bonds5

About 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid

2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid (PubChem CID 146141595) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid
PubChem CID146141595
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid
SMILESCc1noc(CC2CCCN(C(=O)c3cccc(CC(=O)O)c3)C2)n1
InChIInChI=1S/C18H21N3O4/c1-12-19-16(25-20-12)9-14-5-3-7-21(11-14)18(24)15-6-2-4-13(8-15)10-17(22)23/h2,4,6,8,14H,3,5,7,9-11H2,1H3,(H,22,23)
InChIKeyKFWAIBLPCCJTTI-UHFFFAOYSA-N
XLogP2.10
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-benzylpiperidin-1-yl)-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 71009872
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 90641474
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 136566934
2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641948
N-(cyclopentylmethyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 155954949
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90641504
(3-fluorophenyl)-[3-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91918934
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 138028277
(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327767
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90641934
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid (CID 146141595) is 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid is Cc1noc(CC2CCCN(C(=O)c3cccc(CC(=O)O)c3)C2)n1.
What is the InChIKey of 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid?
The InChIKey is KFWAIBLPCCJTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-19-16(25-20-12)9-14-5-3-7-21(11-14)18(24)15-6-2-4-13(8-15)10-17(22)23/h2,4,6,8,14H,3,5,7,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid?
2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]phenyl]acetic acid is sourced from PubChem (CID 146141595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).