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

C20H18N4OS2 — CID 23746155

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

N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (PubChem CID 23746155) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
• PubChem CID: 23746155
• Molecular Formula: C20H18N4OS2
• Molecular Weight: 394.53 g/mol
• Exact Mass: 394.09
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
• SMILES: N#Cc1cc2c(nc1SCCC(=O)Nc1nc3ccccc3s1)CCCC2
• InChI: InChI=1S/C20H18N4OS2/c21-12-14-11-13-5-1-2-6-15(13)22-19(14)26-10-9-18(25)24-20-23-16-7-3-4-8-17(16)27-20/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,23,24,25)
• InChIKey: XDZJGGIAUUEKRZ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (CID 23746155) is N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is N#Cc1cc2c(nc1SCCC(=O)Nc1nc3ccccc3s1)CCCC2.

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

The InChIKey is XDZJGGIAUUEKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c21-12-14-11-13-5-1-2-6-15(13)22-19(14)26-10-9-18(25)24-20-23-16-7-3-4-8-17(16)27-20/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,23,24,25).

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

N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide has a molecular weight of 394.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23746155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).