ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate

C23H31N3O7S — CID 3240142

IUPACethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIInChI=1S/C23H31N3O7S/c1-5-32-23(28)26-10-8-17(9-11-26)24-21(27)14-34(29)13-18-15(2)33-22(25-18)16-6-7-19(30-3)20(12-16)31-4/h6-7,12,17H,5,8-11,13-14H2,1-4H3,(H,24,27)
InChIKeyYRKLPUYRPSSTHQ-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.65
Rot. Bonds9

About ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 3240142) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate
PubChem CID3240142
Molecular FormulaC23H31N3O7S
Molecular Weight493.58 g/mol
Exact Mass493.19
IUPAC Nameethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIInChI=1S/C23H31N3O7S/c1-5-32-23(28)26-10-8-17(9-11-26)24-21(27)14-34(29)13-18-15(2)33-22(25-18)16-6-7-19(30-3)20(12-16)31-4/h6-7,12,17H,5,8-11,13-14H2,1-4H3,(H,24,27)
InChIKeyYRKLPUYRPSSTHQ-UHFFFAOYSA-N
XLogP2.65
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3243297
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}acetamide
CID 5307118
2-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(2-methoxyphenyl)methyl]acetamide
CID 16007888
2-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}-N-[2-(4-methylphenyl)ethyl]acetamide
CID 16008049
N-(3-isopropoxypropyl)-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3236024
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236486
Ethyl 4-{[({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]amino}piperidine-1-carboxylate
CID 3237206
2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-(2-furanylmethyl)acetamide
CID 3237327
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-({[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3237345
2-({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 3238741
N-{3-[butyl(ethyl)amino]propyl}-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3240512
N-(2-furylmethyl)-2-({[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetamide
CID 3240944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate (CID 3240142) is ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1.
What is the InChIKey of ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is YRKLPUYRPSSTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-5-32-23(28)26-10-8-17(9-11-26)24-21(27)14-34(29)13-18-15(2)33-22(25-18)16-6-7-19(30-3)20(12-16)31-4/h6-7,12,17H,5,8-11,13-14H2,1-4H3,(H,24,27).
What are the key properties of ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3240142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).