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

C82H94N26O6S6 — CID 157438435

IUPAC8-[(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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncccn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncccn1)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
InChIInChI=1S/2C21H25N7O2S2.2C20H22N6OS/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(15-3-4-17-16(11-15)23-13-28-17)25-9-5-20(6-10-25)12-26(19(27)24-20)18-21-7-2-8-22-18/h2*3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29);2*2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,24,27)/t14-,32+;14-,32-;2*14-/m0110/s1
InChIKeyBRJLTXZTAAIURL-RZYLCAQLSA-N
MW1732.23 g/mol
LogP12.92
Rot. Bonds14

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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 157438435) has the molecular formula C82H94N26O6S6 and a molecular weight of 1732.23 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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-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]-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID157438435
Molecular FormulaC82H94N26O6S6
Molecular Weight1732.23 g/mol
Exact Mass1730.62
IUPAC Name8-[(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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncccn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncccn1)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
InChIInChI=1S/2C21H25N7O2S2.2C20H22N6OS/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(15-3-4-17-16(11-15)23-13-28-17)25-9-5-20(6-10-25)12-26(19(27)24-20)18-21-7-2-8-22-18/h2*3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29);2*2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,24,27)/t14-,32+;14-,32-;2*14-/m0110/s1
InChIKeyBRJLTXZTAAIURL-RZYLCAQLSA-N
XLogP12.92
TPSA378.84 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.23
LogP ≤ 512.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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

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Related Compounds

1-[7-[4-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 161973596
8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;N-[5-[(1R)-1-[2,4-dioxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(1S)-1-[2,4-dioxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 161989779
8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415036
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415040
8-[1-(1,3-Benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415046
8-[1-(1,3-Benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415047
8-[1-(1,3-Benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415126
8-[1-(1,3-Benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415128
8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415243
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415244
8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415245
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 146415246

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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one (CID 157438435) 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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one is C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncccn1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncccn1)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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is BRJLTXZTAAIURL-RZYLCAQLSA-N. The full InChI is InChI=1S/2C21H25N7O2S2.2C20H22N6OS/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(15-3-4-17-16(11-15)23-13-28-17)25-9-5-20(6-10-25)12-26(19(27)24-20)18-21-7-2-8-22-18/h2*3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29);2*2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,24,27)/t14-,32+;14-,32-;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]-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1732.23 g/mol, XLogP of 12.92, 14 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]-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-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 157438435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).