N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide

C28H34FN5O4S2 — CID 110077818

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide (PubChem CID 110077818) has the molecular formula C28H34FN5O4S2 and a molecular weight of 587.74 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
• PubChem CID: 110077818
• Molecular Formula: C28H34FN5O4S2
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.20
• IUPAC Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
• SMILES: CC(=O)Nc1ccc2nc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3cccc(F)c3)C4)sc2c1
• InChI: InChI=1S/C28H34FN5O4S2/c1-19(35)30-21-7-8-23-24(16-21)39-26(31-23)32-25(36)17-33-13-11-28(12-14-33)10-9-27(2,3)34(18-28)40(37,38)22-6-4-5-20(29)15-22/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,30,35)(H,31,32,36)
• InChIKey: GBYCGHOTLNLBGJ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide?

The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide (CID 110077818) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide.

What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide?

The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide is CC(=O)Nc1ccc2nc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3cccc(F)c3)C4)sc2c1.

What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide?

The InChIKey is GBYCGHOTLNLBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4S2/c1-19(35)30-21-7-8-23-24(16-21)39-26(31-23)32-25(36)17-33-13-11-28(12-14-33)10-9-27(2,3)34(18-28)40(37,38)22-6-4-5-20(29)15-22/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,30,35)(H,31,32,36).

What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide?

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide has a molecular weight of 587.74 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide is sourced from PubChem (CID 110077818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).