3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

C23H24N4O2S2 — CID 23833175

About 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 23833175) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 23833175
• Molecular Formula: C23H24N4O2S2
• Molecular Weight: 452.61 g/mol
• Exact Mass: 452.13
• IUPAC Name: 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
• SMILES: CCOc1ccc2nc(NC(=O)CCSc3nc4c(cc3C#N)CC(C)CC4)sc2c1
• InChI: InChI=1S/C23H24N4O2S2/c1-3-29-17-5-7-19-20(12-17)31-23(26-19)27-21(28)8-9-30-22-16(13-24)11-15-10-14(2)4-6-18(15)25-22/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,26,27,28)
• InChIKey: WCRKHOKAPCGDFF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (CID 23833175) is 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is CCOc1ccc2nc(NC(=O)CCSc3nc4c(cc3C#N)CC(C)CC4)sc2c1.

What is the InChIKey of 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is WCRKHOKAPCGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-3-29-17-5-7-19-20(12-17)31-23(26-19)27-21(28)8-9-30-22-16(13-24)11-15-10-14(2)4-6-18(15)25-22/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,26,27,28).

What are the key properties of 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?

3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 452.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 23833175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).