2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide

C30H31N3O3 — CID 53103561

IUPAC2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCc5ccccc5C)CC4)ccc3o2)cc1
InChIInChI=1S/C30H31N3O3/c1-20-7-9-23(10-8-20)29-32-26-18-24(11-12-27(26)36-29)30(35)33-15-13-22(14-16-33)17-28(34)31-19-25-6-4-3-5-21(25)2/h3-12,18,22H,13-17,19H2,1-2H3,(H,31,34)
InChIKeySLKXPRRXGSPNSJ-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.67
Rot. Bonds6

About 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide

2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 53103561) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID53103561
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCc5ccccc5C)CC4)ccc3o2)cc1
InChIInChI=1S/C30H31N3O3/c1-20-7-9-23(10-8-20)29-32-26-18-24(11-12-27(26)36-29)30(35)33-15-13-22(14-16-33)17-28(34)31-19-25-6-4-3-5-21(25)2/h3-12,18,22H,13-17,19H2,1-2H3,(H,31,34)
InChIKeySLKXPRRXGSPNSJ-UHFFFAOYSA-N
XLogP5.67
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971770
N-[(5-methylfuran-2-yl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103553
2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 53103530
N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103540
N-(furan-2-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103370
N-[(4-chlorophenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103367
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103374
N-(2-morpholin-4-ylethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103391
N-cycloheptyl-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103368
N-(3-morpholin-4-ylpropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103378
2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 53103375
N-[(4-methoxyphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 46378839

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide (CID 53103561) is 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCc5ccccc5C)CC4)ccc3o2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is SLKXPRRXGSPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20-7-9-23(10-8-20)29-32-26-18-24(11-12-27(26)36-29)30(35)33-15-13-22(14-16-33)17-28(34)31-19-25-6-4-3-5-21(25)2/h3-12,18,22H,13-17,19H2,1-2H3,(H,31,34).
What are the key properties of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53103561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).