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

C27H33N3O3S — CID 18592540

IUPAC4-(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
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N3CCCCC3C)c2=O)CCCCC4)cc1C
InChIInChI=1S/C27H33N3O3S/c1-17-12-13-20(15-18(17)2)30-25(32)24-21-10-5-4-6-11-22(21)34-26(24)29(27(30)33)16-23(31)28-14-8-7-9-19(28)3/h12-13,15,19H,4-11,14,16H2,1-3H3
InChIKeyYYLGZIBKMHPVSQ-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.50
Rot. Bonds3

About 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

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 (PubChem CID 18592540) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID18592540
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name4-(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
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N3CCCCC3C)c2=O)CCCCC4)cc1C
InChIInChI=1S/C27H33N3O3S/c1-17-12-13-20(15-18(17)2)30-25(32)24-21-10-5-4-6-11-22(21)34-26(24)29(27(30)33)16-23(31)28-14-8-7-9-19(28)3/h12-13,15,19H,4-11,14,16H2,1-3H3
InChIKeyYYLGZIBKMHPVSQ-UHFFFAOYSA-N
XLogP4.50
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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
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
11-(3,4-dimethylphenyl)-9-[(2,5-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423487
3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5067837
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
N-(5-chloro-2-methylphenyl)-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]acetamide
CID 2134259
11-(3,4-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423545
11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15988024
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
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N3CCCCC3C)c2=O)CCCCC4)cc1C.
What is the InChIKey of 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?
The InChIKey is YYLGZIBKMHPVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-17-12-13-20(15-18(17)2)30-25(32)24-21-10-5-4-6-11-22(21)34-26(24)29(27(30)33)16-23(31)28-14-8-7-9-19(28)3/h12-13,15,19H,4-11,14,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 479.65 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18592540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).