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

C25H27N3O5 — CID 23796256

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCCC(CC)N(Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)no1)C(=O)c1ccccc1
InChIInChI=1S/C25H27N3O5/c1-3-19(4-2)28(25(30)18-8-6-5-7-9-18)15-20-13-21(27-33-20)24(29)26-14-17-10-11-22-23(12-17)32-16-31-22/h5-13,19H,3-4,14-16H2,1-2H3,(H,26,29)
InChIKeyWNHLSGGVEMINLC-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.16
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23796256) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23796256
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCCC(CC)N(Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)no1)C(=O)c1ccccc1
InChIInChI=1S/C25H27N3O5/c1-3-19(4-2)28(25(30)18-8-6-5-7-9-18)15-20-13-21(27-33-20)24(29)26-14-17-10-11-22-23(12-17)32-16-31-22/h5-13,19H,3-4,14-16H2,1-2H3,(H,26,29)
InChIKeyWNHLSGGVEMINLC-UHFFFAOYSA-N
XLogP4.16
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23767437
5-[[1,3-benzodioxole-5-carbonyl(pentan-3-yl)amino]methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 23940608
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)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23935975
5-[[benzoyl(butan-2-yl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23963752
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-[[cyclopropyl(3-phenylprop-2-enyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23987481
N-ethyl-5-[[pentan-3-yl(pyridine-3-carbonyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23818720
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23968520
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23876360
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 24793164
5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23885444

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide (CID 23796256) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide is CCC(CC)N(Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)no1)C(=O)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WNHLSGGVEMINLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-19(4-2)28(25(30)18-8-6-5-7-9-18)15-20-13-21(27-33-20)24(29)26-14-17-10-11-22-23(12-17)32-16-31-22/h5-13,19H,3-4,14-16H2,1-2H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.16, 9 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(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23796256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).