4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid

C24H26N4O5 — CID 166108228

IUPAC4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid
SMILESCOc1cc(Nc2ncc(-c3ccc(C(=O)O)cc3)o2)cc(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C24H26N4O5/c1-32-20-13-18(22(29)25-8-11-28-9-2-3-10-28)12-19(14-20)27-24-26-15-21(33-24)16-4-6-17(7-5-16)23(30)31/h4-7,12-15H,2-3,8-11H2,1H3,(H,25,29)(H,26,27)(H,30,31)
InChIKeyADGWBAGYGFVBDY-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.62
Rot. Bonds9

About 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid

4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid (PubChem CID 166108228) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid
PubChem CID166108228
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid
SMILESCOc1cc(Nc2ncc(-c3ccc(C(=O)O)cc3)o2)cc(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C24H26N4O5/c1-32-20-13-18(22(29)25-8-11-28-9-2-3-10-28)12-19(14-20)27-24-26-15-21(33-24)16-4-6-17(7-5-16)23(30)31/h4-7,12-15H,2-3,8-11H2,1H3,(H,25,29)(H,26,27)(H,30,31)
InChIKeyADGWBAGYGFVBDY-UHFFFAOYSA-N
XLogP3.62
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[3-(2-morpholin-4-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid
CID 166108164
4-[2-(3-methoxyanilino)-1,3-oxazol-5-yl]benzoic acid
CID 166108179
4-[2-[3-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzamide
CID 166108173
3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]-N,N-diethyl-5-methoxybenzamide
CID 166108154
N-[5-(azepan-1-yl)pentyl]-3,5-dimethoxybenzamide
CID 110444718
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 70721553
4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 10099946
4-(3-methoxy-4-pyridinyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 163310129
4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44526868
5-(2-pyrrolidin-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 60725088
3-hydroxy-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79725500

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid (CID 166108228) is 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid is COc1cc(Nc2ncc(-c3ccc(C(=O)O)cc3)o2)cc(C(=O)NCCN2CCCC2)c1.
What is the InChIKey of 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid?
The InChIKey is ADGWBAGYGFVBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-32-20-13-18(22(29)25-8-11-28-9-2-3-10-28)12-19(14-20)27-24-26-15-21(33-24)16-4-6-17(7-5-16)23(30)31/h4-7,12-15H,2-3,8-11H2,1H3,(H,25,29)(H,26,27)(H,30,31).
What are the key properties of 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid?
4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid has a molecular weight of 450.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methoxy-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-1,3-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 166108228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).