N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide

C25H25N3O2S2 — CID 41319211

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41319211) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41319211
• Molecular Formula: C25H25N3O2S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.14
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCCSc3ccccc3)nc12
• InChI: InChI=1S/C25H25N3O2S2/c1-18-12-13-21(30-2)23-24(18)32-25(27-23)28(17-19-8-6-14-26-16-19)22(29)11-7-15-31-20-9-4-3-5-10-20/h3-6,8-10,12-14,16H,7,11,15,17H2,1-2H3
• InChIKey: DQZWTVRDCXPRKJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 41319211) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCCSc3ccccc3)nc12.

What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is DQZWTVRDCXPRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-18-12-13-21(30-2)23-24(18)32-25(27-23)28(17-19-8-6-14-26-16-19)22(29)11-7-15-31-20-9-4-3-5-10-20/h3-6,8-10,12-14,16H,7,11,15,17H2,1-2H3.

What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 463.63 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41319211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).