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

C21H25N5O3S — CID 90559491

IUPAC12-[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
SMILESCc1ccc(OC2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nn1
InChIInChI=1S/C21H25N5O3S/c1-13-5-6-18(24-23-13)29-15-7-9-25(10-8-15)19(27)11-14-12-30-21-22-17-4-2-3-16(17)20(28)26(14)21/h5-6,14-15H,2-4,7-12H2,1H3
InChIKeyHGFYBXOQZAUBND-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.94
Rot. Bonds4

About 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

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 (PubChem CID 90559491) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID90559491
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name12-[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
SMILESCc1ccc(OC2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nn1
InChIInChI=1S/C21H25N5O3S/c1-13-5-6-18(24-23-13)29-15-7-9-25(10-8-15)19(27)11-14-12-30-21-22-17-4-2-3-16(17)20(28)26(14)21/h5-6,14-15H,2-4,7-12H2,1H3
InChIKeyHGFYBXOQZAUBND-UHFFFAOYSA-N
XLogP1.94
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate
CID 27646252
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-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 122251769
(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-[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
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
(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
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 90579229
N-[5-[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531068
N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide
CID 93487521
1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 90559617
(2-methylphenyl)-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 90559517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(OC2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nn1.
What is the InChIKey of 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?
The InChIKey is HGFYBXOQZAUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-5-6-18(24-23-13)29-15-7-9-25(10-8-15)19(27)11-14-12-30-21-22-17-4-2-3-16(17)20(28)26(14)21/h5-6,14-15H,2-4,7-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 427.53 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90559491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).