N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide

C29H27N3O5 — CID 53103374

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H27N3O5/c33-27(30-17-20-6-8-25-26(14-20)36-18-35-25)15-19-10-12-32(13-11-19)29(34)22-7-9-24-23(16-22)31-28(37-24)21-4-2-1-3-5-21/h1-9,14,16,19H,10-13,15,17-18H2,(H,30,33)
InChIKeyKAENXKVZUXMZKU-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.78
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide (PubChem CID 53103374) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
PubChem CID53103374
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H27N3O5/c33-27(30-17-20-6-8-25-26(14-20)36-18-35-25)15-19-10-12-32(13-11-19)29(34)22-7-9-24-23(16-22)31-28(37-24)21-4-2-1-3-5-21/h1-9,14,16,19H,10-13,15,17-18H2,(H,30,33)
InChIKeyKAENXKVZUXMZKU-UHFFFAOYSA-N
XLogP4.78
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(furan-2-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103370
2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 53103561
N-cycloheptyl-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103368
N-(2-morpholin-4-ylethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103391
N-[(2-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971770
2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 53103530
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-[(5-methylfuran-2-yl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103553
N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 53103442
N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103540
N-[[(2R)-oxolan-2-yl]methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 92503911

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide (CID 53103374) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide is O=C(CC1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is KAENXKVZUXMZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c33-27(30-17-20-6-8-25-26(14-20)36-18-35-25)15-19-10-12-32(13-11-19)29(34)22-7-9-24-23(16-22)31-28(37-24)21-4-2-1-3-5-21/h1-9,14,16,19H,10-13,15,17-18H2,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 497.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 53103374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).