N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C22H23N3O2S — CID 9469630

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 9469630) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• PubChem CID: 9469630
• Molecular Formula: C22H23N3O2S
• Molecular Weight: 393.51 g/mol
• Exact Mass: 393.15
• IUPAC Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• SMILES: C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(CN2CCCC2=O)c1
• InChI: InChI=1S/C22H23N3O2S/c1-15(21-23-18-9-3-4-10-19(18)28-21)24(2)22(27)17-8-5-7-16(13-17)14-25-12-6-11-20(25)26/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3/t15-/m0/s1
• InChIKey: RLEHYVMTUKGOEJ-HNNXBMFYSA-N
• XLogP: 4.25
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 9469630) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(CN2CCCC2=O)c1.

What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The InChIKey is RLEHYVMTUKGOEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15(21-23-18-9-3-4-10-19(18)28-21)24(2)22(27)17-8-5-7-16(13-17)14-25-12-6-11-20(25)26/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3/t15-/m0/s1.

What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 393.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 9469630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).