5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C21H27N5O2S — CID 110237473

IUPAC5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cc2c(=O)n3c(nc2s1)CCN(C(=O)CC(C)n1nc(C)c(C)c1C)CC3
InChIInChI=1S/C21H27N5O2S/c1-12(26-16(5)14(3)15(4)23-26)10-19(27)24-7-6-18-22-20-17(11-13(2)29-20)21(28)25(18)9-8-24/h11-12H,6-10H2,1-5H3
InChIKeyCKNSQELEAXYOFE-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.92
Rot. Bonds3

About 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 110237473) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID110237473
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cc2c(=O)n3c(nc2s1)CCN(C(=O)CC(C)n1nc(C)c(C)c1C)CC3
InChIInChI=1S/C21H27N5O2S/c1-12(26-16(5)14(3)15(4)23-26)10-19(27)24-7-6-18-22-20-17(11-13(2)29-20)21(28)25(18)9-8-24/h11-12H,6-10H2,1-5H3
InChIKeyCKNSQELEAXYOFE-UHFFFAOYSA-N
XLogP2.92
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 110237473) is 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1cc2c(=O)n3c(nc2s1)CCN(C(=O)CC(C)n1nc(C)c(C)c1C)CC3.
What is the InChIKey of 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is CKNSQELEAXYOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-12(26-16(5)14(3)15(4)23-26)10-19(27)24-7-6-18-22-20-17(11-13(2)29-20)21(28)25(18)9-8-24/h11-12H,6-10H2,1-5H3.
What are the key properties of 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 413.55 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 110237473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).