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

C84H98N26O6S6 — CID 160680966

IUPAC8-[(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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cccnn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cccnn1)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
InChIInChI=1S/2C22H27N7O2S2.2C20H22N6OS/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*1-14(15-4-5-17-16(11-15)21-13-28-17)25-9-6-20(7-10-25)12-26(19(27)23-20)18-3-2-8-22-24-18/h2*3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30);2*2-5,8,11,13-14H,6-7,9-10,12H2,1H3,(H,23,27)/t15-,33+;15-,33-;2*14-/m0110/s1
InChIKeyRODGHAVWGZTKEH-HIRIGDLFSA-N
MW1760.29 g/mol
LogP12.91
Rot. Bonds16

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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-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]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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 160680966) has the molecular formula C84H98N26O6S6 and a molecular weight of 1760.29 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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID160680966
Molecular FormulaC84H98N26O6S6
Molecular Weight1760.29 g/mol
Exact Mass1758.65
IUPAC Name8-[(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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cccnn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cccnn1)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
InChIInChI=1S/2C22H27N7O2S2.2C20H22N6OS/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*1-14(15-4-5-17-16(11-15)21-13-28-17)25-9-6-20(7-10-25)12-26(19(27)23-20)18-3-2-8-22-24-18/h2*3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30);2*2-5,8,11,13-14H,6-7,9-10,12H2,1H3,(H,23,27)/t15-,33+;15-,33-;2*14-/m0110/s1
InChIKeyRODGHAVWGZTKEH-HIRIGDLFSA-N
XLogP12.91
TPSA378.84 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.29
LogP ≤ 512.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze 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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-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]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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one (CID 160680966) 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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-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]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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-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]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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one is C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cccnn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cccnn1)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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is RODGHAVWGZTKEH-HIRIGDLFSA-N. The full InChI is InChI=1S/2C22H27N7O2S2.2C20H22N6OS/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*1-14(15-4-5-17-16(11-15)21-13-28-17)25-9-6-20(7-10-25)12-26(19(27)23-20)18-3-2-8-22-24-18/h2*3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30);2*2-5,8,11,13-14H,6-7,9-10,12H2,1H3,(H,23,27)/t15-,33+;15-,33-;2*14-/m0110/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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-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]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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1760.29 g/mol, XLogP of 12.91, 16 rotatable bonds, 6 hydrogen bond donors, and 28 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-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyridazin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 160680966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).