3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide

C23H28ClN3OS2 — CID 43965482

About 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide

3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 43965482) has the molecular formula C23H28ClN3OS2 and a molecular weight of 462.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 43965482
• Molecular Formula: C23H28ClN3OS2
• Molecular Weight: 462.08 g/mol
• Exact Mass: 461.14
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
• SMILES: Cc1cc2nc(N(CCCN(C)C)C(=O)CCSc3ccc(Cl)cc3)sc2cc1C
• InChI: InChI=1S/C23H28ClN3OS2/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(12-5-11-26(3)4)22(28)10-13-29-19-8-6-18(24)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3
• InChIKey: BPRGZLZELKFXRF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (CID 43965482) is 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is Cc1cc2nc(N(CCCN(C)C)C(=O)CCSc3ccc(Cl)cc3)sc2cc1C.

What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is BPRGZLZELKFXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3OS2/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(12-5-11-26(3)4)22(28)10-13-29-19-8-6-18(24)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3.

What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?

3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 462.08 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 43965482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).