2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile

C22H21N5OS — CID 86581105

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
SMILESCC1(C)c2nc(N3C4CCC3CNC4)sc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H21N5OS/c1-22(2)19-16(14-6-3-11(8-23)7-15(14)25-19)17(28)18-20(22)26-21(29-18)27-12-4-5-13(27)10-24-9-12/h3,6-7,12-13,24-25H,4-5,9-10H2,1-2H3
InChIKeyXHMZCYXENPIORZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.31
Rot. Bonds1

About 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile

2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile (PubChem CID 86581105) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
PubChem CID86581105
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
SMILESCC1(C)c2nc(N3C4CCC3CNC4)sc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H21N5OS/c1-22(2)19-16(14-6-3-11(8-23)7-15(14)25-19)17(28)18-20(22)26-21(29-18)27-12-4-5-13(27)10-24-9-12/h3,6-7,12-13,24-25H,4-5,9-10H2,1-2H3
InChIKeyXHMZCYXENPIORZ-UHFFFAOYSA-N
XLogP3.31
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile (CID 86581105) is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile is CC1(C)c2nc(N3C4CCC3CNC4)sc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The InChIKey is XHMZCYXENPIORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-22(2)19-16(14-6-3-11(8-23)7-15(14)25-19)17(28)18-20(22)26-21(29-18)27-12-4-5-13(27)10-24-9-12/h3,6-7,12-13,24-25H,4-5,9-10H2,1-2H3.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile has a molecular weight of 403.51 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile is sourced from PubChem (CID 86581105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).