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

C23H23N5OS — CID 86581103

IUPAC10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
SMILESCN1C2CCC1CN(c1nc3c(s1)C(=O)c1c([nH]c4cc(C#N)ccc14)C3(C)C)C2
InChIInChI=1S/C23H23N5OS/c1-23(2)20-17(15-7-4-12(9-24)8-16(15)25-20)18(29)19-21(23)26-22(30-19)28-10-13-5-6-14(11-28)27(13)3/h4,7-8,13-14,25H,5-6,10-11H2,1-3H3
InChIKeyMAAQYMNRQIREIS-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.65
Rot. Bonds1

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

10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile (PubChem CID 86581103) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile.

Molecular Properties

Compound Name10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
PubChem CID86581103
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
SMILESCN1C2CCC1CN(c1nc3c(s1)C(=O)c1c([nH]c4cc(C#N)ccc14)C3(C)C)C2
InChIInChI=1S/C23H23N5OS/c1-23(2)20-17(15-7-4-12(9-24)8-16(15)25-20)18(29)19-21(23)26-22(30-19)28-10-13-5-6-14(11-28)27(13)3/h4,7-8,13-14,25H,5-6,10-11H2,1-3H3
InChIKeyMAAQYMNRQIREIS-UHFFFAOYSA-N
XLogP3.65
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The IUPAC name of 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile (CID 86581103) is 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile.
What is the SMILES notation for 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The canonical SMILES for 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile is CN1C2CCC1CN(c1nc3c(s1)C(=O)c1c([nH]c4cc(C#N)ccc14)C3(C)C)C2.
What is the InChIKey of 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The InChIKey is MAAQYMNRQIREIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-23(2)20-17(15-7-4-12(9-24)8-16(15)25-20)18(29)19-21(23)26-22(30-19)28-10-13-5-6-14(11-28)27(13)3/h4,7-8,13-14,25H,5-6,10-11H2,1-3H3.
What are the key properties of 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile has a molecular weight of 417.54 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile is sourced from PubChem (CID 86581103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).