N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide

C26H28ClN3O4 — CID 23825298

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(CN(Cc2cccc(Cl)c2)C2CCCCC2)on1
InChIInChI=1S/C26H28ClN3O4/c27-20-6-4-5-19(11-20)15-30(21-7-2-1-3-8-21)16-22-13-23(29-34-22)26(31)28-14-18-9-10-24-25(12-18)33-17-32-24/h4-6,9-13,21H,1-3,7-8,14-17H2,(H,28,31)
InChIKeyBDYSOWFJZAZAOU-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.32
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23825298) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23825298
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(CN(Cc2cccc(Cl)c2)C2CCCCC2)on1
InChIInChI=1S/C26H28ClN3O4/c27-20-6-4-5-19(11-20)15-30(21-7-2-1-3-8-21)16-22-13-23(29-34-22)26(31)28-14-18-9-10-24-25(12-18)33-17-32-24/h4-6,9-13,21H,1-3,7-8,14-17H2,(H,28,31)
InChIKeyBDYSOWFJZAZAOU-UHFFFAOYSA-N
XLogP5.32
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23736232
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-[[benzoyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23767437
5-[[benzyl(cyclohexanecarbonyl)amino]methyl]-N-[(3-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23934866
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23965402
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopentanamine
CID 30588730
5-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 23768938
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 24793164
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23935975
N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23904698
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)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 42866355

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide (CID 23825298) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(CN(Cc2cccc(Cl)c2)C2CCCCC2)on1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BDYSOWFJZAZAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c27-20-6-4-5-19(11-20)15-30(21-7-2-1-3-8-21)16-22-13-23(29-34-22)26(31)28-14-18-9-10-24-25(12-18)33-17-32-24/h4-6,9-13,21H,1-3,7-8,14-17H2,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 5.32, 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-[[(3-chlorophenyl)methyl-cyclohexylamino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23825298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).