5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide

C25H33ClN4O3S — CID 127046293

About 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide

5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 127046293) has the molecular formula C25H33ClN4O3S and a molecular weight of 505.08 g/mol. Its IUPAC name is 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

• Compound Name: 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
• PubChem CID: 127046293
• Molecular Formula: C25H33ClN4O3S
• Molecular Weight: 505.08 g/mol
• Exact Mass: 504.20
• IUPAC Name: 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
• SMILES: COCCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
• InChI: InChI=1S/C25H33ClN4O3S/c1-28-23-6-5-19(15-20(23)18-34(28,31)32)21-16-27-17-22(26)24(21)29-12-8-25(9-13-29)7-3-10-30(25)11-4-14-33-2/h5-6,15-17H,3-4,7-14,18H2,1-2H3
• InChIKey: KBJXKLULHUAKPC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.08
LogP ≤ 5	4.15
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 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?

The IUPAC name of 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide (CID 127046293) is 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide.

What is the SMILES notation for 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?

The canonical SMILES for 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide is COCCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2.

What is the InChIKey of 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?

The InChIKey is KBJXKLULHUAKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3S/c1-28-23-6-5-19(15-20(23)18-34(28,31)32)21-16-27-17-22(26)24(21)29-12-8-25(9-13-29)7-3-10-30(25)11-4-14-33-2/h5-6,15-17H,3-4,7-14,18H2,1-2H3.

What are the key properties of 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?

5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 505.08 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 127046293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).