2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile

C17H12N6OS — CID 122473624

IUPAC2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile
SMILESN#Cc1cccn2cc(Cn3cnc4sc5c(c4c3=O)CNC5)nc12
InChIInChI=1S/C17H12N6OS/c18-4-10-2-1-3-22-7-11(21-15(10)22)8-23-9-20-16-14(17(23)24)12-5-19-6-13(12)25-16/h1-3,7,9,19H,5-6,8H2
InChIKeyDVNQBJKEXVUHLB-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.63
Rot. Bonds2

About 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile

2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile (PubChem CID 122473624) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile
PubChem CID122473624
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile
SMILESN#Cc1cccn2cc(Cn3cnc4sc5c(c4c3=O)CNC5)nc12
InChIInChI=1S/C17H12N6OS/c18-4-10-2-1-3-22-7-11(21-15(10)22)8-23-9-20-16-14(17(23)24)12-5-19-6-13(12)25-16/h1-3,7,9,19H,5-6,8H2
InChIKeyDVNQBJKEXVUHLB-UHFFFAOYSA-N
XLogP1.63
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70758824
2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
CID 16624078
4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70733293
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 154885551
4-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50974723
4-(4-pyridin-2-ylbutyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50975714
4-[2-(1-phenylpyrazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50965561
11-[(5-phenyl-1,2-oxazol-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24565158
2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
CID 7731798
4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 166274306
7-chloro-3-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]quinazolin-4-one
CID 17456627
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297

Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
The IUPAC name of 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile (CID 122473624) is 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile is N#Cc1cccn2cc(Cn3cnc4sc5c(c4c3=O)CNC5)nc12.
What is the InChIKey of 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
The InChIKey is DVNQBJKEXVUHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c18-4-10-2-1-3-22-7-11(21-15(10)22)8-23-9-20-16-14(17(23)24)12-5-19-6-13(12)25-16/h1-3,7,9,19H,5-6,8H2.
What are the key properties of 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile has a molecular weight of 348.39 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 122473624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).