8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

C88H106N26O10S8 — CID 159577699

About 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 159577699) has the molecular formula C88H106N26O10S8 and a molecular weight of 1944.52 g/mol. Its IUPAC name is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 159577699
• Molecular Formula: C88H106N26O10S8
• Molecular Weight: 1944.52 g/mol
• Exact Mass: 1942.64
• IUPAC Name: 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(Cc1ncc(S(C)(=O)=O)cn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(Cc1ncc(S(C)(=O)=O)cn1)C(=O)N2.[H]N=[S@@](C)(=O)c1cnc(CN2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1.[H]N=[S@@](C)(=O)c1cnc(CN2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1
• InChI: InChI=1S/2C22H27N7O2S2.2C22H26N6O3S2/c2*1-15(16-3-4-19-18(9-16)26-14-32-19)28-7-5-22(6-8-28)13-29(21(30)27-22)12-20-24-10-17(11-25-20)33(2,23)31;2*1-15(16-3-4-19-18(9-16)25-14-32-19)27-7-5-22(6-8-27)13-28(21(29)26-22)12-20-23-10-17(11-24-20)33(2,30)31/h2*3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30);2*3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,29)/t15-,33+;15-,33-;2*15-/m1010/s1
• InChIKey: MIPPWZZMAGZVGV-DSMLLRCASA-N
• XLogP: 11.71
• TPSA: 447.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.52
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 159577699) is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(Cc1ncc(S(C)(=O)=O)cn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(Cc1ncc(S(C)(=O)=O)cn1)C(=O)N2.[H]N=[S@@](C)(=O)c1cnc(CN2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1.[H]N=[S@@](C)(=O)c1cnc(CN2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1.

What is the InChIKey of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is MIPPWZZMAGZVGV-DSMLLRCASA-N. The full InChI is InChI=1S/2C22H27N7O2S2.2C22H26N6O3S2/c2*1-15(16-3-4-19-18(9-16)26-14-32-19)28-7-5-22(6-8-28)13-29(21(30)27-22)12-20-24-10-17(11-25-20)33(2,23)31;2*1-15(16-3-4-19-18(9-16)25-14-32-19)27-7-5-22(6-8-27)13-28(21(29)26-22)12-20-23-10-17(11-24-20)33(2,30)31/h2*3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30);2*3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,29)/t15-,33+;15-,33-;2*15-/m1010/s1.

What are the key properties of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1944.52 g/mol, XLogP of 11.71, 20 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159577699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).