5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole

C30H37N3O3S — CID 70152814

About 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole

5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole (PubChem CID 70152814) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole
• PubChem CID: 70152814
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole
• SMILES: COc1ccc2[nH]cc(C(CCCOCCCCOc3ccc4sc(C)nc4c3)N3CC=CCC3)c2c1
• InChI: InChI=1S/C30H37N3O3S/c1-22-32-28-20-24(11-13-30(28)37-22)36-18-7-6-16-35-17-8-9-29(33-14-4-3-5-15-33)26-21-31-27-12-10-23(34-2)19-25(26)27/h3-4,10-13,19-21,29,31H,5-9,14-18H2,1-2H3
• InChIKey: XWUKVCXQFDTGIM-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole?

The IUPAC name of 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole (CID 70152814) is 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole.

What is the SMILES notation for 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole?

The canonical SMILES for 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole is COc1ccc2[nH]cc(C(CCCOCCCCOc3ccc4sc(C)nc4c3)N3CC=CCC3)c2c1.

What is the InChIKey of 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole?

The InChIKey is XWUKVCXQFDTGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-22-32-28-20-24(11-13-30(28)37-22)36-18-7-6-16-35-17-8-9-29(33-14-4-3-5-15-33)26-21-31-27-12-10-23(34-2)19-25(26)27/h3-4,10-13,19-21,29,31H,5-9,14-18H2,1-2H3.

What are the key properties of 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole?

5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 519.71 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-4-(5-methoxy-1H-indol-3-yl)butoxy]butoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 70152814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).