N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide

C27H21Cl2N3O5 — CID 23965402

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc2)on1
InChIInChI=1S/C27H21Cl2N3O5/c28-21-8-6-18(10-22(21)29)14-32(27(34)19-4-2-1-3-5-19)15-20-12-23(31-37-20)26(33)30-13-17-7-9-24-25(11-17)36-16-35-24/h1-12H,13-16H2,(H,30,33)
InChIKeyACHCPKSIKXCNTM-UHFFFAOYSA-N
MW538.39 g/mol
LogP5.48
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23965402) has the molecular formula C27H21Cl2N3O5 and a molecular weight of 538.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23965402
Molecular FormulaC27H21Cl2N3O5
Molecular Weight538.39 g/mol
Exact Mass537.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc2)on1
InChIInChI=1S/C27H21Cl2N3O5/c28-21-8-6-18(10-22(21)29)14-32(27(34)19-4-2-1-3-5-19)15-20-12-23(31-37-20)26(33)30-13-17-7-9-24-25(11-17)36-16-35-24/h1-12H,13-16H2,(H,30,33)
InChIKeyACHCPKSIKXCNTM-UHFFFAOYSA-N
XLogP5.48
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide 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-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23767437
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23796256
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23935975
5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23885444
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide
CID 23825298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-5-[[cyclopropyl(3-phenylprop-2-enyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23987481
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23876158
N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23736850
5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23820515
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23876360
5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 45274081

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide (CID 23965402) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc2)on1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is ACHCPKSIKXCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O5/c28-21-8-6-18(10-22(21)29)14-32(27(34)19-4-2-1-3-5-19)15-20-12-23(31-37-20)26(33)30-13-17-7-9-24-25(11-17)36-16-35-24/h1-12H,13-16H2,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 538.39 g/mol, XLogP of 5.48, 8 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)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23965402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).