3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

C22H29N3O4S — CID 42405365

About 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 42405365) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• PubChem CID: 42405365
• Molecular Formula: C22H29N3O4S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.19
• IUPAC Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• SMILES: COc1ccc(C[C@@]2(CCC(=O)N[C@@H](C)c3nc(C)cs3)CCC(=O)N2)cc1OC
• InChI: InChI=1S/C22H29N3O4S/c1-14-13-30-21(23-14)15(2)24-19(26)7-9-22(10-8-20(27)25-22)12-16-5-6-17(28-3)18(11-16)29-4/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,24,26)(H,25,27)/t15-,22+/m0/s1
• InChIKey: CRMJBPOYZJCCBV-OYHNWAKOSA-N
• XLogP: 3.32
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide?

The IUPAC name of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide (CID 42405365) is 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide.

What is the SMILES notation for 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide?

The canonical SMILES for 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide is COc1ccc(C[C@@]2(CCC(=O)N[C@@H](C)c3nc(C)cs3)CCC(=O)N2)cc1OC.

What is the InChIKey of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide?

The InChIKey is CRMJBPOYZJCCBV-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14-13-30-21(23-14)15(2)24-19(26)7-9-22(10-8-20(27)25-22)12-16-5-6-17(28-3)18(11-16)29-4/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,24,26)(H,25,27)/t15-,22+/m0/s1.

What are the key properties of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide?

3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 431.56 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 42405365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).