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

C21H28N2O5S — CID 20860574

IUPACN-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-14-17(12-29(25)13-20(24)22-16-7-5-4-6-8-16)23-21(28-14)15-9-10-18(26-2)19(11-15)27-3/h9-11,16H,4-8,12-13H2,1-3H3,(H,22,24)
InChIKeyDSAATGPPJJCGNR-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.36
Rot. Bonds8

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

N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 20860574) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID20860574
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-14-17(12-29(25)13-20(24)22-16-7-5-4-6-8-16)23-21(28-14)15-9-10-18(26-2)19(11-15)27-3/h9-11,16H,4-8,12-13H2,1-3H3,(H,22,24)
InChIKeyDSAATGPPJJCGNR-UHFFFAOYSA-N
XLogP3.36
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5307640
N-(3-cyclohexylsulfanylpropyl)-2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662725
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-ethoxypropyl)acetamide
CID 20860569
2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 93159903
2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92505759
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92505785
ethyl 4-[[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate
CID 24789525
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92697037
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
CID 92662728

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 20860574) is N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1OC.
What is the InChIKey of N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is DSAATGPPJJCGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-14-17(12-29(25)13-20(24)22-16-7-5-4-6-8-16)23-21(28-14)15-9-10-18(26-2)19(11-15)27-3/h9-11,16H,4-8,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 420.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 20860574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).