(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide

C30H31N3O3 — CID 92503917

IUPAC(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)C2CCN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)CC2)cc1
InChIInChI=1S/C30H31N3O3/c1-20-8-10-22(11-9-20)19-31-28(34)21(2)23-14-16-33(17-15-23)30(35)25-12-13-26-27(18-25)36-29(32-26)24-6-4-3-5-7-24/h3-13,18,21,23H,14-17,19H2,1-2H3,(H,31,34)/t21-/m1/s1
InChIKeyRECHCMKSQBWGIA-OAQYLSRUSA-N
MW481.60 g/mol
LogP5.61
Rot. Bonds6

About (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide

(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide (PubChem CID 92503917) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide
PubChem CID92503917
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)C2CCN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)CC2)cc1
InChIInChI=1S/C30H31N3O3/c1-20-8-10-22(11-9-20)19-31-28(34)21(2)23-14-16-33(17-15-23)30(35)25-12-13-26-27(18-25)36-29(32-26)24-6-4-3-5-7-24/h3-13,18,21,23H,14-17,19H2,1-2H3,(H,31,34)/t21-/m1/s1
InChIKeyRECHCMKSQBWGIA-OAQYLSRUSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 53103442
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95083829
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
CID 95083620
2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46378855
1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
CID 46378853
N-(2-methoxyethyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103501
(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083674
N-[(4-methoxyphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 46378839
N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103512
(2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95083824
N-cycloheptyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103487
N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971770

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide?
The IUPAC name of (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide (CID 92503917) is (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide?
The canonical SMILES for (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide is Cc1ccc(CNC(=O)[C@H](C)C2CCN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)CC2)cc1.
What is the InChIKey of (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide?
The InChIKey is RECHCMKSQBWGIA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20-8-10-22(11-9-20)19-31-28(34)21(2)23-14-16-33(17-15-23)30(35)25-12-13-26-27(18-25)36-29(32-26)24-6-4-3-5-7-24/h3-13,18,21,23H,14-17,19H2,1-2H3,(H,31,34)/t21-/m1/s1.
What are the key properties of (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide?
(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide has a molecular weight of 481.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 92503917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).