(12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C17H23N3O2S — CID 27603167

IUPAC(12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCC1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C17H23N3O2S/c1-11-5-7-19(8-6-11)15(21)9-12-10-23-17-18-14-4-2-3-13(14)16(22)20(12)17/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyJJJLXTVGEBXFTR-GFCCVEGCSA-N
MW333.46 g/mol
LogP2.03
Rot. Bonds2

About (12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

(12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 27603167) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name(12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID27603167
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCC1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C17H23N3O2S/c1-11-5-7-19(8-6-11)15(21)9-12-10-23-17-18-14-4-2-3-13(14)16(22)20(12)17/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyJJJLXTVGEBXFTR-GFCCVEGCSA-N
XLogP2.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (12R)-12-[2-(4-methylpiperidin-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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Related Compounds

12-[2-(4-Methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),8-dien-2-one
CID 44044867
3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-6,7,8,9-tetrahydro-2H-thiazolo[2,3-b]quinazolin-5(3H)-one
CID 44044873
3-(2-(azepan-1-yl)-2-oxoethyl)-6,7,8,9-tetrahydro-2H-thiazolo[2,3-b]quinazolin-5(3H)-one
CID 44044899
2-{[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
CID 135680937
3-{2-[3-(fluoromethyl)piperidin-1-yl]-2-oxoethyl}-6,7-dimethyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 155976686
Ethyl 1-(2-(5-oxo-2,3,5,6,7,8-hexahydrocyclopenta[d]thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 44044849
methyl 1-(2-(5-oxo-3,5,6,7,8,9-hexahydro-2H-thiazolo[2,3-b]quinazolin-3-yl)acetyl)piperidine-4-carboxylate
CID 44044872
3-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 44044874
(S)-5-ethyl-3-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-6-methyl-1-thia-3a,7-diaza-4-indanone
CID 92461772
2-{[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]thio}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135420425
3-Cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4047962
7-ethyl-3-(2-(2-methylpiperidin-1-yl)-2-oxoethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16868206

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[2-(4-methylpiperidin-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 (12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 27603167) is (12R)-12-[2-(4-methylpiperidin-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 (12R)-12-[2-(4-methylpiperidin-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 (12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is CC1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1.
What is the InChIKey of (12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is JJJLXTVGEBXFTR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-5-7-19(8-6-11)15(21)9-12-10-23-17-18-14-4-2-3-13(14)16(22)20(12)17/h11-12H,2-10H2,1H3/t12-/m1/s1.
What are the key properties of (12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
(12R)-12-[2-(4-methylpiperidin-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 333.46 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[2-(4-methylpiperidin-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 27603167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).