2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C20H27FN4O3S2 — CID 110162486

About 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 110162486) has the molecular formula C20H27FN4O3S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 110162486
• Molecular Formula: C20H27FN4O3S2
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.15
• IUPAC Name: 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• SMILES: CC1(C)CC2(CCN(CC(=O)Nc3nc4ccc(F)cc4s3)CC2)CN1S(C)(=O)=O
• InChI: InChI=1S/C20H27FN4O3S2/c1-19(2)12-20(13-25(19)30(3,27)28)6-8-24(9-7-20)11-17(26)23-18-22-15-5-4-14(21)10-16(15)29-18/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,23,26)
• InChIKey: PESVWZQVGHODOE-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 110162486) is 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is CC1(C)CC2(CCN(CC(=O)Nc3nc4ccc(F)cc4s3)CC2)CN1S(C)(=O)=O.

What is the InChIKey of 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is PESVWZQVGHODOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S2/c1-19(2)12-20(13-25(19)30(3,27)28)6-8-24(9-7-20)11-17(26)23-18-22-15-5-4-14(21)10-16(15)29-18/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,23,26).

What are the key properties of 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 454.59 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 110162486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).