N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

C23H26ClN3O2S2 — CID 29159895

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29159895) has the molecular formula C23H26ClN3O2S2 and a molecular weight of 476.07 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29159895
• Molecular Formula: C23H26ClN3O2S2
• Molecular Weight: 476.07 g/mol
• Exact Mass: 475.12
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CSc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)c1
• InChI: InChI=1S/C23H26ClN3O2S2/c1-16-13-18(24)15-20-21(16)25-23(31-20)27(8-4-7-26-9-11-29-12-10-26)22(28)17-5-3-6-19(14-17)30-2/h3,5-6,13-15H,4,7-12H2,1-2H3
• InChIKey: LQRRUFQNWLCVJQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.07
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29159895) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is CSc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)c1.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is LQRRUFQNWLCVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2/c1-16-13-18(24)15-20-21(16)25-23(31-20)27(8-4-7-26-9-11-29-12-10-26)22(28)17-5-3-6-19(14-17)30-2/h3,5-6,13-15H,4,7-12H2,1-2H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 476.07 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29159895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).