methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate

C22H23N3O4 — CID 24684211

IUPACmethyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1C
InChIInChI=1S/C22H23N3O4/c1-14-16(21(27)28-2)6-5-8-17(14)23-20(26)15-10-12-25(13-11-15)22-24-18-7-3-4-9-19(18)29-22/h3-9,15H,10-13H2,1-2H3,(H,23,26)
InChIKeyYCWCELDBURWMKQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.78
Rot. Bonds4

About methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate

methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate (PubChem CID 24684211) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate
PubChem CID24684211
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1C
InChIInChI=1S/C22H23N3O4/c1-14-16(21(27)28-2)6-5-8-17(14)23-20(26)15-10-12-25(13-11-15)22-24-18-7-3-4-9-19(18)29-22/h3-9,15H,10-13H2,1-2H3,(H,23,26)
InChIKeyYCWCELDBURWMKQ-UHFFFAOYSA-N
XLogP3.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17423416
methyl 2-methyl-3-[(1-methylpiperidine-4-carbonyl)amino]benzoate
CID 50875352
1-(1,3-benzoxazol-2-yl)-N-(2-iodophenyl)piperidine-4-carboxamide
CID 16590448
N-(2-anilinophenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 112807549
1-(1,3-benzoxazol-2-yl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 17421563
1-(1,3-benzoxazol-2-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24584538
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
N-(3-acetamidophenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 17428124
N-(5-acetamido-2-methoxyphenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 134010957
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide
CID 121107989
1-(1,3-benzoxazol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 16594434
1-(1,3-benzoxazol-2-yl)-N-[2-methoxy-5-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 78887350

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate (CID 24684211) is methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1C.
What is the InChIKey of methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate?
The InChIKey is YCWCELDBURWMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-16(21(27)28-2)6-5-8-17(14)23-20(26)15-10-12-25(13-11-15)22-24-18-7-3-4-9-19(18)29-22/h3-9,15H,10-13H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate?
methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 24684211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).