1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one

C24H23N5OS — CID 58256596

IUPAC1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1cccnc1C)CCC2
InChIInChI=1S/C24H23N5OS/c1-14-9-10-17(13-26-14)22-18-6-4-7-19-24(31-21(27-19)12-15(2)30)23(18)29(28-22)20-8-5-11-25-16(20)3/h5,8-11,13H,4,6-7,12H2,1-3H3
InChIKeyJGQMNKSIZMUEBT-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.69
Rot. Bonds4

About 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one

1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (PubChem CID 58256596) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
PubChem CID58256596
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1cccnc1C)CCC2
InChIInChI=1S/C24H23N5OS/c1-14-9-10-17(13-26-14)22-18-6-4-7-19-24(31-21(27-19)12-15(2)30)23(18)29(28-22)20-8-5-11-25-16(20)3/h5,8-11,13H,4,6-7,12H2,1-3H3
InChIKeyJGQMNKSIZMUEBT-UHFFFAOYSA-N
XLogP4.69
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2,5-dimethyl-3-(3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
CID 31054404
3-(2-Fluoro-4-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrazolo[1,5-a]pyridine
CID 18446617
2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
CID 58256584
1-[3-(2-Fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
CID 58256625
S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate
CID 58256628
2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide
CID 58256730
1-[3-(2,6-Difluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
CID 58256733
1-[3-(2-Fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
CID 58256762
5-[1-(4-Fluoro-3-pyridinyl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
CID 58416205
5-[3-(2-Fluorophenyl)pyrazol-1-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
CID 58416219
2-[3-(5-Fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 89607915
2-[5-(4-Fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 89607921

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The IUPAC name of 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (CID 58256596) is 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.
What is the SMILES notation for 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The canonical SMILES for 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is CC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1cccnc1C)CCC2.
What is the InChIKey of 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The InChIKey is JGQMNKSIZMUEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-14-9-10-17(13-26-14)22-18-6-4-7-19-24(31-21(27-19)12-15(2)30)23(18)29(28-22)20-8-5-11-25-16(20)3/h5,8-11,13H,4,6-7,12H2,1-3H3.
What are the key properties of 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one has a molecular weight of 429.55 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-3-pyridinyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is sourced from PubChem (CID 58256596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).