4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid

C23H26N4O4 — CID 122444191

IUPAC4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)O)C(C(C)C)C4)nc3c2)cn1
InChIInChI=1S/C23H26N4O4/c1-13(2)19-11-15(8-9-27(19)23(29)30)22-26-18-10-14(5-7-20(18)31-22)16-4-6-17(25-12-16)21(28)24-3/h4-7,10,12-13,15,19H,8-9,11H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyUWNNKELKEKSMCB-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.13
Rot. Bonds4

About 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid

4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 122444191) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID122444191
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)O)C(C(C)C)C4)nc3c2)cn1
InChIInChI=1S/C23H26N4O4/c1-13(2)19-11-15(8-9-27(19)23(29)30)22-26-18-10-14(5-7-20(18)31-22)16-4-6-17(25-12-16)21(28)24-3/h4-7,10,12-13,15,19H,8-9,11H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyUWNNKELKEKSMCB-UHFFFAOYSA-N
XLogP4.13
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444335
2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444361
2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71475507
propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71263395
6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
CID 71114203
4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 122444185
propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114200
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71257268
2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444385
N-methyl-5-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridine-2-carboxamide
CID 157274002
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 122444191) is 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid is CNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)O)C(C(C)C)C4)nc3c2)cn1.
What is the InChIKey of 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is UWNNKELKEKSMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-13(2)19-11-15(8-9-27(19)23(29)30)22-26-18-10-14(5-7-20(18)31-22)16-4-6-17(25-12-16)21(28)24-3/h4-7,10,12-13,15,19H,8-9,11H2,1-3H3,(H,24,28)(H,29,30).
What are the key properties of 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 122444191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).