bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)

C96H96N16O4S4 — CID 161163834

IUPACbis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/4C24H24N4OS/c4*1-17(19-4-7-22-21(14-19)26-16-30-22)27-11-8-24(9-12-27)10-13-28(23(24)29)20-5-2-18(15-25)3-6-20/h4*2-7,14,16-17H,8-13H2,1H3/t4*17-/m1100/s1
InChIKeyUQGQYRUENMULPU-LVAUOQERSA-N
MW1666.20 g/mol
LogP18.99
Rot. Bonds12

About bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)

bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile) (PubChem CID 161163834) has the molecular formula C96H96N16O4S4 and a molecular weight of 1666.20 g/mol. Its IUPAC name is bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile).

Molecular Properties

Compound Namebis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)
PubChem CID161163834
Molecular FormulaC96H96N16O4S4
Molecular Weight1666.20 g/mol
Exact Mass1664.67
IUPAC Namebis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/4C24H24N4OS/c4*1-17(19-4-7-22-21(14-19)26-16-30-22)27-11-8-24(9-12-27)10-13-28(23(24)29)20-5-2-18(15-25)3-6-20/h4*2-7,14,16-17H,8-13H2,1H3/t4*17-/m1100/s1
InChIKeyUQGQYRUENMULPU-LVAUOQERSA-N
XLogP18.99
TPSA240.92 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.20
LogP ≤ 518.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)?
The IUPAC name of bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile) (CID 161163834) is bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile).
What is the SMILES notation for bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)?
The canonical SMILES for bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile) is C[C@@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.C[C@H](c1ccc2scnc2c1)N1CCC2(CCN(c3ccc(C#N)cc3)C2=O)CC1.
What is the InChIKey of bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)?
The InChIKey is UQGQYRUENMULPU-LVAUOQERSA-N. The full InChI is InChI=1S/4C24H24N4OS/c4*1-17(19-4-7-22-21(14-19)26-16-30-22)27-11-8-24(9-12-27)10-13-28(23(24)29)20-5-2-18(15-25)3-6-20/h4*2-7,14,16-17H,8-13H2,1H3/t4*17-/m1100/s1.
What are the key properties of bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)?
bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile) has a molecular weight of 1666.20 g/mol, XLogP of 18.99, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile) is sourced from PubChem (CID 161163834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).