6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone

C27H32N4OS2 — CID 165056326

About 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone

6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone (PubChem CID 165056326) has the molecular formula C27H32N4OS2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

• Compound Name: 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone
• PubChem CID: 165056326
• Molecular Formula: C27H32N4OS2
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.20
• IUPAC Name: 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone
• SMILES: CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCC6(CCC6)C5)cc4s3)C2)nc1
• InChI: InChI=1S/C27H32N4OS2/c1-33-21-15-28-24(29-16-21)12-18-3-4-19(11-18)13-25-30-22-6-5-20(14-23(22)34-25)26(32)31-10-9-27(17-31)7-2-8-27/h5-6,14-16,18-19H,2-4,7-13,17H2,1H3/t18-,19-/m0/s1
• InChIKey: UHEALYOJRZPDRU-OALUTQOASA-N
• XLogP: 6.03
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?

The IUPAC name of 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone (CID 165056326) is 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone.

What is the SMILES notation for 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?

The canonical SMILES for 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCC6(CCC6)C5)cc4s3)C2)nc1.

What is the InChIKey of 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?

The InChIKey is UHEALYOJRZPDRU-OALUTQOASA-N. The full InChI is InChI=1S/C27H32N4OS2/c1-33-21-15-28-24(29-16-21)12-18-3-4-19(11-18)13-25-30-22-6-5-20(14-23(22)34-25)26(32)31-10-9-27(17-31)7-2-8-27/h5-6,14-16,18-19H,2-4,7-13,17H2,1H3/t18-,19-/m0/s1.

What are the key properties of 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?

6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 492.71 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 165056326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).