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

C22H25N3O2 — CID 99933479

IUPAC2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)NCc3ccc(N4CCC[C@@H](C)C4)cc3)cc2o1
InChIInChI=1S/C22H25N3O2/c1-15-4-3-11-25(14-15)19-8-5-17(6-9-19)13-23-22(26)18-7-10-20-21(12-18)27-16(2)24-20/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,26)/t15-/m1/s1
InChIKeyHLVAVFKPDYXSJZ-OAHLLOKOSA-N
MW363.46 g/mol
LogP4.30
Rot. Bonds4

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

2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 99933479) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID99933479
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)NCc3ccc(N4CCC[C@@H](C)C4)cc3)cc2o1
InChIInChI=1S/C22H25N3O2/c1-15-4-3-11-25(14-15)19-8-5-17(6-9-19)13-23-22(26)18-7-10-20-21(12-18)27-16(2)24-20/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,26)/t15-/m1/s1
InChIKeyHLVAVFKPDYXSJZ-OAHLLOKOSA-N
XLogP4.30
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-methyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzamide
CID 133160362
2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 77087766
N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 92682170
4-methoxy-2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzamide
CID 100716391
2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 98241753
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 73253664
2-(2-fluorophenyl)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 100637147
N-benzyl-5-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109187875
N-[(4-chlorophenyl)methyl]-4-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109211807
methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
CID 100724003
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide (CID 99933479) is 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide is Cc1nc2ccc(C(=O)NCc3ccc(N4CCC[C@@H](C)C4)cc3)cc2o1.
What is the InChIKey of 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is HLVAVFKPDYXSJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-4-3-11-25(14-15)19-8-5-17(6-9-19)13-23-22(26)18-7-10-20-21(12-18)27-16(2)24-20/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,26)/t15-/m1/s1.
What are the key properties of 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99933479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).