N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

C24H29N3O2S2 — CID 29072760

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29072760) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29072760
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1
• InChI: InChI=1S/C24H29N3O2S2/c1-17-5-6-18(2)22-21(17)25-24(31-22)27(12-4-11-26-13-15-29-16-14-26)23(28)19-7-9-20(30-3)10-8-19/h5-10H,4,11-16H2,1-3H3
• InChIKey: HHRGWFRJTGASNW-UHFFFAOYSA-N
• XLogP: 5.00
• 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	455.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29072760) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is CSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1.

What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is HHRGWFRJTGASNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-17-5-6-18(2)22-21(17)25-24(31-22)27(12-4-11-26-13-15-29-16-14-26)23(28)19-7-9-20(30-3)10-8-19/h5-10H,4,11-16H2,1-3H3.

What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 455.65 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29072760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).