9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C23H25N3O3S — CID 6619259

IUPAC9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCC1CCCCN1C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C23H25N3O3S/c1-15-8-5-6-13-24(15)19(27)14-25-22-20(17-11-7-12-18(17)30-22)21(28)26(23(25)29)16-9-3-2-4-10-16/h2-4,9-10,15H,5-8,11-14H2,1H3
InChIKeyHCBFEDCNTWXLDO-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.10
Rot. Bonds3

About 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 6619259) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID6619259
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCC1CCCCN1C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C23H25N3O3S/c1-15-8-5-6-13-24(15)19(27)14-25-22-20(17-11-7-12-18(17)30-22)21(28)26(23(25)29)16-9-3-2-4-10-16/h2-4,9-10,15H,5-8,11-14H2,1H3
InChIKeyHCBFEDCNTWXLDO-UHFFFAOYSA-N
XLogP3.10
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethylphenyl)-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 41493056
4-(3,4-dimethylphenyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 18592540
11-(4-chlorophenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989124
3-(4-ethylphenyl)-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429249
N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide
CID 6621531
1-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 679510
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]-N,N-diethylacetamide
CID 15989231
9-[2-(4-bromophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989163
3-(3-methylphenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 22429437
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 15989345

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 6619259) is 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is CC1CCCCN1C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3.
What is the InChIKey of 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is HCBFEDCNTWXLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-8-5-6-13-24(15)19(27)14-25-22-20(17-11-7-12-18(17)30-22)21(28)26(23(25)29)16-9-3-2-4-10-16/h2-4,9-10,15H,5-8,11-14H2,1H3.
What are the key properties of 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 423.54 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 6619259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).