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

C84H98N26O10S8 — CID 158809398

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

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 158809398) has the molecular formula C84H98N26O10S8 and a molecular weight of 1888.42 g/mol. Its IUPAC name is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-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]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 158809398
• Molecular Formula: C84H98N26O10S8
• Molecular Weight: 1888.42 g/mol
• Exact Mass: 1886.57
• IUPAC Name: 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncc(S(C)(=O)=O)cn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncc(S(C)(=O)=O)cn1)C(=O)N2.[H]N=[S@@](C)(=O)c1cnc(N2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1.[H]N=[S@@](C)(=O)c1cnc(N2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1
• InChI: InChI=1S/2C21H25N7O2S2.2C21H24N6O3S2/c2*1-14(15-3-4-18-17(9-15)25-13-31-18)27-7-5-21(6-8-27)12-28(20(29)26-21)19-23-10-16(11-24-19)32(2,22)30;2*1-14(15-3-4-18-17(9-15)24-13-31-18)26-7-5-21(6-8-26)12-27(20(28)25-21)19-22-10-16(11-23-19)32(2,29)30/h2*3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29);2*3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,28)/t14-,32+;14-,32-;2*14-/m1010/s1
• InChIKey: IUMHCGOTQPSKMB-SKGBFYHMSA-N
• XLogP: 11.72
• TPSA: 447.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.42
LogP ≤ 5	11.72
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]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-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]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 158809398) is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-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]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-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]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncc(S(C)(=O)=O)cn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncc(S(C)(=O)=O)cn1)C(=O)N2.[H]N=[S@@](C)(=O)c1cnc(N2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1.[H]N=[S@@](C)(=O)c1cnc(N2CC3(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]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is IUMHCGOTQPSKMB-SKGBFYHMSA-N. The full InChI is InChI=1S/2C21H25N7O2S2.2C21H24N6O3S2/c2*1-14(15-3-4-18-17(9-15)25-13-31-18)27-7-5-21(6-8-27)12-28(20(29)26-21)19-23-10-16(11-24-19)32(2,22)30;2*1-14(15-3-4-18-17(9-15)24-13-31-18)26-7-5-21(6-8-26)12-27(20(28)25-21)19-22-10-16(11-23-19)32(2,29)30/h2*3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29);2*3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,28)/t14-,32+;14-,32-;2*14-/m1010/s1.

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

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1888.42 g/mol, XLogP of 11.72, 16 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]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 158809398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).