N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide

C28H25ClN2O7 — CID 51070546

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
SMILESCOc1cc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(Cl)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C28H25ClN2O7/c1-33-25-11-19(12-26(34-2)27(25)35-3)23-13-21(30-38-23)15-31(28(32)18-5-7-20(29)8-6-18)14-17-4-9-22-24(10-17)37-16-36-22/h4-13H,14-16H2,1-3H3
InChIKeyUKPFHKABLGZGLM-UHFFFAOYSA-N
MW536.97 g/mol
LogP5.59
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide (PubChem CID 51070546) has the molecular formula C28H25ClN2O7 and a molecular weight of 536.97 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
PubChem CID51070546
Molecular FormulaC28H25ClN2O7
Molecular Weight536.97 g/mol
Exact Mass536.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
SMILESCOc1cc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(Cl)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C28H25ClN2O7/c1-33-25-11-19(12-26(34-2)27(25)35-3)23-13-21(30-38-23)15-31(28(32)18-5-7-20(29)8-6-18)14-17-4-9-22-24(10-17)37-16-36-22/h4-13H,14-16H2,1-3H3
InChIKeyUKPFHKABLGZGLM-UHFFFAOYSA-N
XLogP5.59
TPSA92.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 51070569
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide
CID 51070501
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 16866743
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42822305
4-chloro-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-N-propylbenzamide
CID 51070492
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55396620
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
CID 25058216
2-chloro-N-propan-2-yl-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 51070402
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]acetamide
CID 51070406
3,5-dimethoxy-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 93019656
5-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280222

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide (CID 51070546) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide is COc1cc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(Cl)cc3)no2)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide?
The InChIKey is UKPFHKABLGZGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O7/c1-33-25-11-19(12-26(34-2)27(25)35-3)23-13-21(30-38-23)15-31(28(32)18-5-7-20(29)8-6-18)14-17-4-9-22-24(10-17)37-16-36-22/h4-13H,14-16H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide has a molecular weight of 536.97 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide is sourced from PubChem (CID 51070546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).