3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid

C19H23N3O4 — CID 72839502

IUPAC3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)Cc1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)on1
InChIInChI=1S/C19H23N3O4/c1-13(2)10-15-12-17(26-20-15)18(23)22-8-6-21(7-9-22)16-5-3-4-14(11-16)19(24)25/h3-5,11-13H,6-10H2,1-2H3,(H,24,25)
InChIKeyDBPDDEINLAMMAW-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.53
Rot. Bonds5

About 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid

3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid (PubChem CID 72839502) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid
PubChem CID72839502
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)Cc1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)on1
InChIInChI=1S/C19H23N3O4/c1-13(2)10-15-12-17(26-20-15)18(23)22-8-6-21(7-9-22)16-5-3-4-14(11-16)19(24)25/h3-5,11-13H,6-10H2,1-2H3,(H,24,25)
InChIKeyDBPDDEINLAMMAW-UHFFFAOYSA-N
XLogP2.53
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 97147383
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(2-phenylpropyl)-1,2-oxazol-5-yl]methanone
CID 45173268
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 70740173
3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid
CID 72917065
6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
CID 56888109
(6S)-1-methyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1,4-diazepane-6-carboxamide
CID 124946177
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
CID 70726866
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
CID 72851474
[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
CID 56874495
3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 166101353
[5-[(1S)-1-hydroxyethyl]-3-phenyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 100632764
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid (CID 72839502) is 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid is CC(C)Cc1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)on1.
What is the InChIKey of 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is DBPDDEINLAMMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(2)10-15-12-17(26-20-15)18(23)22-8-6-21(7-9-22)16-5-3-4-14(11-16)19(24)25/h3-5,11-13H,6-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid?
3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 72839502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).