12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C23H26N8O2S — CID 121113890

IUPAC12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCc1nccn1-c1ccc(N2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nn1
InChIInChI=1S/C23H26N8O2S/c1-15-24-7-8-30(15)20-6-5-19(26-27-20)28-9-11-29(12-10-28)21(32)13-16-14-34-23-25-18-4-2-3-17(18)22(33)31(16)23/h5-8,16H,2-4,9-14H2,1H3
InChIKeyYOYVGLAMYZOEOT-UHFFFAOYSA-N
MW478.58 g/mol
LogP1.40
Rot. Bonds4

About 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 121113890) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID121113890
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCc1nccn1-c1ccc(N2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nn1
InChIInChI=1S/C23H26N8O2S/c1-15-24-7-8-30(15)20-6-5-19(26-27-20)28-9-11-29(12-10-28)21(32)13-16-14-34-23-25-18-4-2-3-17(18)22(33)31(16)23/h5-8,16H,2-4,9-14H2,1H3
InChIKeyYOYVGLAMYZOEOT-UHFFFAOYSA-N
XLogP1.40
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one 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

(3S)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 42065677
12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90586544
12-[2-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90559491
1-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 121113938
(12S)-12-[2-[(3R)-3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 99873278
3-methyl-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]butan-1-one
CID 121113750
7-methyl-3-[2-oxo-2-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 121146085
12-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 121191342
2-cyclopentyl-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122338719
12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90631601
1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenoxyethanone
CID 121113684
(3,4-dimethylphenyl)-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121113754

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 121113890) is 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is Cc1nccn1-c1ccc(N2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nn1.
What is the InChIKey of 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is YOYVGLAMYZOEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c1-15-24-7-8-30(15)20-6-5-19(26-27-20)28-9-11-29(12-10-28)21(32)13-16-14-34-23-25-18-4-2-3-17(18)22(33)31(16)23/h5-8,16H,2-4,9-14H2,1H3.
What are the key properties of 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 478.58 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 121113890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).