N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide

C29H26ClN3O2 — CID 123797708

IUPACN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide
SMILESCC1=C(c2nc3cc(CC(=O)NC(c4ccccc4)c4ccc(Cl)cc4C)ccc3o2)CCC=N1
InChIInChI=1S/C29H26ClN3O2/c1-18-15-22(30)11-12-23(18)28(21-7-4-3-5-8-21)33-27(34)17-20-10-13-26-25(16-20)32-29(35-26)24-9-6-14-31-19(24)2/h3-5,7-8,10-16,28H,6,9,17H2,1-2H3,(H,33,34)
InChIKeyDIRUBONPNQXSCG-UHFFFAOYSA-N
MW484.00 g/mol
LogP6.83
Rot. Bonds6

About N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide

N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 123797708) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID123797708
Molecular FormulaC29H26ClN3O2
Molecular Weight484.00 g/mol
Exact Mass483.17
IUPAC NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide
SMILESCC1=C(c2nc3cc(CC(=O)NC(c4ccccc4)c4ccc(Cl)cc4C)ccc3o2)CCC=N1
InChIInChI=1S/C29H26ClN3O2/c1-18-15-22(30)11-12-23(18)28(21-7-4-3-5-8-21)33-27(34)17-20-10-13-26-25(16-20)32-29(35-26)24-9-6-14-31-19(24)2/h3-5,7-8,10-16,28H,6,9,17H2,1-2H3,(H,33,34)
InChIKeyDIRUBONPNQXSCG-UHFFFAOYSA-N
XLogP6.83
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide (CID 123797708) is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide is CC1=C(c2nc3cc(CC(=O)NC(c4ccccc4)c4ccc(Cl)cc4C)ccc3o2)CCC=N1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is DIRUBONPNQXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-18-15-22(30)11-12-23(18)28(21-7-4-3-5-8-21)33-27(34)17-20-10-13-26-25(16-20)32-29(35-26)24-9-6-14-31-19(24)2/h3-5,7-8,10-16,28H,6,9,17H2,1-2H3,(H,33,34).
What are the key properties of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide?
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 484.00 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 123797708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).