N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

C23H33N3O5S — CID 20860578

IUPACN-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1OC
InChIInChI=1S/C23H33N3O5S/c1-17-19(25-23(31-17)18-8-9-20(29-2)21(14-18)30-3)15-32(28)16-22(27)24-10-13-26-11-6-4-5-7-12-26/h8-9,14H,4-7,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyDJJGOLUGIFUFTN-UHFFFAOYSA-N
MW463.60 g/mol
LogP2.91
Rot. Bonds10

About N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 20860578) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID20860578
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1OC
InChIInChI=1S/C23H33N3O5S/c1-17-19(25-23(31-17)18-8-9-20(29-2)21(14-18)30-3)15-32(28)16-22(27)24-10-13-26-11-6-4-5-7-12-26/h8-9,14H,4-7,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyDJJGOLUGIFUFTN-UHFFFAOYSA-N
XLogP2.91
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide
CID 4174238
Ethyl 4-{[({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]amino}piperidine-1-carboxylate
CID 3237206
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
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
Ethyl 4-{[({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)acetyl]amino}piperidine-1-carboxylate
CID 3240142
N-{3-[butyl(ethyl)amino]propyl}-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3240512

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 20860578) is N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is COc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1OC.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is DJJGOLUGIFUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-17-19(25-23(31-17)18-8-9-20(29-2)21(14-18)30-3)15-32(28)16-22(27)24-10-13-26-11-6-4-5-7-12-26/h8-9,14H,4-7,10-13,15-16H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 463.60 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 20860578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).