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

C16H16N4OS — CID 92570705

IUPAC12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESO=c1c2ccsc2nc2n1CCN(Cc1cccnc1)CC2
InChIInChI=1S/C16H16N4OS/c21-16-13-4-9-22-15(13)18-14-3-6-19(7-8-20(14)16)11-12-2-1-5-17-10-12/h1-2,4-5,9-10H,3,6-8,11H2
InChIKeyRQWGRRXIYZCPHM-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.91
Rot. Bonds2

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

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 92570705) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 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 Name12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID92570705
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESO=c1c2ccsc2nc2n1CCN(Cc1cccnc1)CC2
InChIInChI=1S/C16H16N4OS/c21-16-13-4-9-22-15(13)18-14-3-6-19(7-8-20(14)16)11-12-2-1-5-17-10-12/h1-2,4-5,9-10H,3,6-8,11H2
InChIKeyRQWGRRXIYZCPHM-UHFFFAOYSA-N
XLogP1.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(pyridin-3-ylmethyl)-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

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
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92599937
12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92578389
2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine
CID 172780100
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 24761240
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134045017
1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733228
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056

Frequently Asked Questions

What is the IUPAC name of 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 12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 92570705) is 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 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 12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is O=c1c2ccsc2nc2n1CCN(Cc1cccnc1)CC2.
What is the InChIKey of 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 RQWGRRXIYZCPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-16-13-4-9-22-15(13)18-14-3-6-19(7-8-20(14)16)11-12-2-1-5-17-10-12/h1-2,4-5,9-10H,3,6-8,11H2.
What are the key properties of 12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
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 312.40 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 92570705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).