1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide

C21H20ClN3O3 — CID 24794111

IUPAC1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1
InChIInChI=1S/C21H20ClN3O3/c22-16-5-1-3-13(9-16)10-19-24-17-7-6-14(11-18(17)28-19)21(27)25-8-2-4-15(12-25)20(23)26/h1,3,5-7,9,11,15H,2,4,8,10,12H2,(H2,23,26)
InChIKeyUEORDTSQGLHHPI-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.41
Rot. Bonds4

About 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide

1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide (PubChem CID 24794111) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide
PubChem CID24794111
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1
InChIInChI=1S/C21H20ClN3O3/c22-16-5-1-3-13(9-16)10-19-24-17-7-6-14(11-18(17)28-19)21(27)25-8-2-4-15(12-25)20(23)26/h1,3,5-7,9,11,15H,2,4,8,10,12H2,(H2,23,26)
InChIKeyUEORDTSQGLHHPI-UHFFFAOYSA-N
XLogP3.41
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide (CID 24794111) is 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide?
The InChIKey is UEORDTSQGLHHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-16-5-1-3-13(9-16)10-19-24-17-7-6-14(11-18(17)28-19)21(27)25-8-2-4-15(12-25)20(23)26/h1,3,5-7,9,11,15H,2,4,8,10,12H2,(H2,23,26).
What are the key properties of 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide?
1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 24794111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).