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

C21H29N3O5S — CID 92662715

IUPAC2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1OC
InChIInChI=1S/C21H29N3O5S/c1-15-17(13-30(26)14-20(25)22-8-11-24-9-4-5-10-24)23-21(29-15)16-6-7-18(27-2)19(12-16)28-3/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,25)/t30-/m1/s1
InChIKeyHSWUCZCUXUCVGV-SSEXGKCCSA-N
MW435.55 g/mol
LogP2.13
Rot. Bonds10

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

2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 92662715) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID92662715
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1OC
InChIInChI=1S/C21H29N3O5S/c1-15-17(13-30(26)14-20(25)22-8-11-24-9-4-5-10-24)23-21(29-15)16-6-7-18(27-2)19(12-16)28-3/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,25)/t30-/m1/s1
InChIKeyHSWUCZCUXUCVGV-SSEXGKCCSA-N
XLogP2.13
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
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-(3-ethoxypropyl)acetamide
CID 20860569
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632
N-(3-cyclohexylsulfanylpropyl)-2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662725
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 20860574
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92697037
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92505785
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
CID 92662728
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(R)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042276
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042277

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 92662715) is 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is COc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1OC.
What is the InChIKey of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is HSWUCZCUXUCVGV-SSEXGKCCSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-15-17(13-30(26)14-20(25)22-8-11-24-9-4-5-10-24)23-21(29-15)16-6-7-18(27-2)19(12-16)28-3/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,25)/t30-/m1/s1.
What are the key properties of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 435.55 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 92662715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).