8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one

C90H98N22O4S4 — CID 162044142

IUPAC8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CC(=O)N(c1ncccn1)C2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CC(=O)N(c1ncccn1)C2.Cc1cc(N2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)CC2=O)n2nccc2n1.Cc1cc(N2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)CC2=O)n2nccc2n1
InChIInChI=1S/2C24H26N6OS.2C21H23N5OS/c2*1-16-11-22(30-21(27-16)5-8-26-30)29-14-24(13-23(29)31)6-9-28(10-7-24)17(2)18-3-4-20-19(12-18)25-15-32-20;2*1-15(16-3-4-18-17(11-16)24-14-28-18)25-9-5-21(6-10-25)12-19(27)26(13-21)20-22-7-2-8-23-20/h2*3-5,8,11-12,15,17H,6-7,9-10,13-14H2,1-2H3;2*2-4,7-8,11,14-15H,5-6,9-10,12-13H2,1H3/t2*17-;2*15-/m1010/s1
InChIKeyYXQZIOHNOQLUNE-QHPGYXHJSA-N
MW1680.19 g/mol
LogP15.79
Rot. Bonds12

About 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one

8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 162044142) has the molecular formula C90H98N22O4S4 and a molecular weight of 1680.19 g/mol. Its IUPAC name is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one
PubChem CID162044142
Molecular FormulaC90H98N22O4S4
Molecular Weight1680.19 g/mol
Exact Mass1678.70
IUPAC Name8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CC(=O)N(c1ncccn1)C2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CC(=O)N(c1ncccn1)C2.Cc1cc(N2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)CC2=O)n2nccc2n1.Cc1cc(N2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)CC2=O)n2nccc2n1
InChIInChI=1S/2C24H26N6OS.2C21H23N5OS/c2*1-16-11-22(30-21(27-16)5-8-26-30)29-14-24(13-23(29)31)6-9-28(10-7-24)17(2)18-3-4-20-19(12-18)25-15-32-20;2*1-15(16-3-4-18-17(11-16)24-14-28-18)25-9-5-21(6-10-25)12-19(27)26(13-21)20-22-7-2-8-23-20/h2*3-5,8,11-12,15,17H,6-7,9-10,13-14H2,1-2H3;2*2-4,7-8,11,14-15H,5-6,9-10,12-13H2,1H3/t2*17-;2*15-/m1010/s1
InChIKeyYXQZIOHNOQLUNE-QHPGYXHJSA-N
XLogP15.79
TPSA257.70 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.19
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one (CID 162044142) is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one is C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CC(=O)N(c1ncccn1)C2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CC(=O)N(c1ncccn1)C2.Cc1cc(N2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)CC2=O)n2nccc2n1.Cc1cc(N2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)CC2=O)n2nccc2n1.
What is the InChIKey of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is YXQZIOHNOQLUNE-QHPGYXHJSA-N. The full InChI is InChI=1S/2C24H26N6OS.2C21H23N5OS/c2*1-16-11-22(30-21(27-16)5-8-26-30)29-14-24(13-23(29)31)6-9-28(10-7-24)17(2)18-3-4-20-19(12-18)25-15-32-20;2*1-15(16-3-4-18-17(11-16)24-14-28-18)25-9-5-21(6-10-25)12-19(27)26(13-21)20-22-7-2-8-23-20/h2*3-5,8,11-12,15,17H,6-7,9-10,13-14H2,1-2H3;2*2-4,7-8,11,14-15H,5-6,9-10,12-13H2,1H3/t2*17-;2*15-/m1010/s1.
What are the key properties of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one?
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 1680.19 g/mol, XLogP of 15.79, 12 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 162044142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).