3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

C19H19N5S — CID 3070978

IUPAC3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccccc2-3)CC1
InChIInChI=1S/C19H19N5S/c1-22-10-12-23(13-11-22)19-21-20-18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)24(18)19/h2-9H,10-13H2,1H3
InChIKeyIZUGYRHDWOISDN-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.15
Rot. Bonds1

About 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (PubChem CID 3070978) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
PubChem CID3070978
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccccc2-3)CC1
InChIInChI=1S/C19H19N5S/c1-22-10-12-23(13-11-22)19-21-20-18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)24(18)19/h2-9H,10-13H2,1H3
InChIKeyIZUGYRHDWOISDN-UHFFFAOYSA-N
XLogP3.15
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (CID 3070978) is 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is CN1CCN(c2nnc3n2-c2ccccc2Sc2ccccc2-3)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The InChIKey is IZUGYRHDWOISDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-22-10-12-23(13-11-22)19-21-20-18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)24(18)19/h2-9H,10-13H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene has a molecular weight of 349.46 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 3070978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).