2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C22H22N4O3S2 — CID 177333336

About 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 177333336) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 177333336
• Molecular Formula: C22H22N4O3S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.11
• IUPAC Name: 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC3CC(=O)N(C)C3)sc2c1
• InChI: InChI=1S/C22H22N4O3S2/c1-13-5-3-4-6-16(13)21(29)24-14-7-8-17-18(9-14)31-22(25-17)30-12-19(27)23-15-10-20(28)26(2)11-15/h3-9,15H,10-12H2,1-2H3,(H,23,27)(H,24,29)
• InChIKey: VFLUUGKBVIWAMX-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 177333336) is 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC3CC(=O)N(C)C3)sc2c1.

What is the InChIKey of 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is VFLUUGKBVIWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-13-5-3-4-6-16(13)21(29)24-14-7-8-17-18(9-14)31-22(25-17)30-12-19(27)23-15-10-20(28)26(2)11-15/h3-9,15H,10-12H2,1-2H3,(H,23,27)(H,24,29).

What are the key properties of 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 454.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 177333336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).