4-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 110237479

IUPAC4-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
SMILESCc1nn(C(C)CC(=O)N2CCc3nc4scc(C)c4c(=O)n3CC2)c(C)c1C
InChIInChI=1S/C21H27N5O2S/c1-12-11-29-20-19(12)21(28)25-9-8-24(7-6-17(25)22-20)18(27)10-13(2)26-16(5)14(3)15(4)23-26/h11,13H,6-10H2,1-5H3
InChIKeyGTIYOYRNCCNAFM-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.92
Rot. Bonds3

About 4-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

4-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 110237479) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-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 Name4-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 CID110237479
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name4-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
SMILESCc1nn(C(C)CC(=O)N2CCc3nc4scc(C)c4c(=O)n3CC2)c(C)c1C
InChIInChI=1S/C21H27N5O2S/c1-12-11-29-20-19(12)21(28)25-9-8-24(7-6-17(25)22-20)18(27)10-13(2)26-16(5)14(3)15(4)23-26/h11,13H,6-10H2,1-5H3
InChIKeyGTIYOYRNCCNAFM-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

Analyze 4-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 with MolForge

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Related Compounds

12-[(1,5-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92595337
12-[(1,3-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92606752
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
CID 118741642
12-[2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92429430
12-[2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92429468
5-Ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
CID 16671017
12-[3-(3,5-Dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 110237469
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
[4-(1-Ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 138993865
2-methyl-3-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 8381892
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 16385766
4-methyl-2-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 24655010

Frequently Asked Questions

What is the IUPAC name of 4-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 4-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 110237479) is 4-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 4-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 4-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 Cc1nn(C(C)CC(=O)N2CCc3nc4scc(C)c4c(=O)n3CC2)c(C)c1C.
What is the InChIKey of 4-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 GTIYOYRNCCNAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-12-11-29-20-19(12)21(28)25-9-8-24(7-6-17(25)22-20)18(27)10-13(2)26-16(5)14(3)15(4)23-26/h11,13H,6-10H2,1-5H3.
What are the key properties of 4-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?
4-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 4-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 110237479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).