6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one

C22H29N3O6S2 — CID 53028734

About 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one

6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one (PubChem CID 53028734) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one
• PubChem CID: 53028734
• Molecular Formula: C22H29N3O6S2
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.15
• IUPAC Name: 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one
• SMILES: O=C(CCn1c(=O)sc2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc21)N1CCCCC1
• InChI: InChI=1S/C22H29N3O6S2/c26-20(23-9-2-1-3-10-23)6-11-25-18-5-4-17(16-19(18)32-21(25)27)33(28,29)24-12-7-22(8-13-24)30-14-15-31-22/h4-5,16H,1-3,6-15H2
• InChIKey: ADGMMBIKBYSEHF-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 98.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one?

The IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one (CID 53028734) is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one?

The canonical SMILES for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one is O=C(CCn1c(=O)sc2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc21)N1CCCCC1.

What is the InChIKey of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one?

The InChIKey is ADGMMBIKBYSEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c26-20(23-9-2-1-3-10-23)6-11-25-18-5-4-17(16-19(18)32-21(25)27)33(28,29)24-12-7-22(8-13-24)30-14-15-31-22/h4-5,16H,1-3,6-15H2.

What are the key properties of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one?

6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one has a molecular weight of 495.62 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 53028734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).