4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C17H18N4OS — CID 92563974

IUPAC4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1csc2nc3n(c(=O)c12)CCN(Cc1cccnc1)CC3
InChIInChI=1S/C17H18N4OS/c1-12-11-23-16-15(12)17(22)21-8-7-20(6-4-14(21)19-16)10-13-3-2-5-18-9-13/h2-3,5,9,11H,4,6-8,10H2,1H3
InChIKeyRKTLKNXWWGDYEY-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.22
Rot. Bonds2

About 4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 92563974) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-methyl-12-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID92563974
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1csc2nc3n(c(=O)c12)CCN(Cc1cccnc1)CC3
InChIInChI=1S/C17H18N4OS/c1-12-11-23-16-15(12)17(22)21-8-7-20(6-4-14(21)19-16)10-13-3-2-5-18-9-13/h2-3,5,9,11H,4,6-8,10H2,1H3
InChIKeyRKTLKNXWWGDYEY-UHFFFAOYSA-N
XLogP2.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 92563974) is 4-methyl-12-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1csc2nc3n(c(=O)c12)CCN(Cc1cccnc1)CC3.
What is the InChIKey of 4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is RKTLKNXWWGDYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-11-23-16-15(12)17(22)21-8-7-20(6-4-14(21)19-16)10-13-3-2-5-18-9-13/h2-3,5,9,11H,4,6-8,10H2,1H3.
What are the key properties of 4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 326.42 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 92563974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).