2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide

C21H22ClN3O2 — CID 26335371

IUPAC2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1
InChIInChI=1S/C21H22ClN3O2/c1-25-9-7-17(8-10-25)23-21(26)15-5-6-18-19(13-15)27-20(24-18)12-14-3-2-4-16(22)11-14/h2-6,11,13,17H,7-10,12H2,1H3,(H,23,26)
InChIKeyIDFSANFFCADISV-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.90
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide

2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide (PubChem CID 26335371) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
PubChem CID26335371
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1
InChIInChI=1S/C21H22ClN3O2/c1-25-9-7-17(8-10-25)23-21(26)15-5-6-18-19(13-15)27-20(24-18)12-14-3-2-4-16(22)11-14/h2-6,11,13,17H,7-10,12H2,1H3,(H,23,26)
InChIKeyIDFSANFFCADISV-UHFFFAOYSA-N
XLogP3.90
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 71843452
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-benzyl-N-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089283
2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089659
N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089603
2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 46354275
N-cyclooctyl-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089402
2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
CID 53089368
2-[(3-chlorophenyl)methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 45173436
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
CID 53089357
3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 158726000
2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089328

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide (CID 26335371) is 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide is CN1CCC(NC(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is IDFSANFFCADISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-25-9-7-17(8-10-25)23-21(26)15-5-6-18-19(13-15)27-20(24-18)12-14-3-2-4-16(22)11-14/h2-6,11,13,17H,7-10,12H2,1H3,(H,23,26).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide?
2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 26335371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).