11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C19H29N5S — CID 91916139

IUPAC11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCC(C)CCN1CCc2c(sc3ncnc(N4CCN(C)CC4)c23)C1
InChIInChI=1S/C19H29N5S/c1-14(2)4-6-23-7-5-15-16(12-23)25-19-17(15)18(20-13-21-19)24-10-8-22(3)9-11-24/h13-14H,4-12H2,1-3H3
InChIKeyHXEJLXAWJIVXQT-UHFFFAOYSA-N
MW359.54 g/mol
LogP2.85
Rot. Bonds4

About 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 91916139) has the molecular formula C19H29N5S and a molecular weight of 359.54 g/mol. Its IUPAC name is 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID91916139
Molecular FormulaC19H29N5S
Molecular Weight359.54 g/mol
Exact Mass359.21
IUPAC Name11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCC(C)CCN1CCc2c(sc3ncnc(N4CCN(C)CC4)c23)C1
InChIInChI=1S/C19H29N5S/c1-14(2)4-6-23-7-5-15-16(12-23)25-19-17(15)18(20-13-21-19)24-10-8-22(3)9-11-24/h13-14H,4-12H2,1-3H3
InChIKeyHXEJLXAWJIVXQT-UHFFFAOYSA-N
XLogP2.85
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 91916139) is 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is CC(C)CCN1CCc2c(sc3ncnc(N4CCN(C)CC4)c23)C1.
What is the InChIKey of 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is HXEJLXAWJIVXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S/c1-14(2)4-6-23-7-5-15-16(12-23)25-19-17(15)18(20-13-21-19)24-10-8-22(3)9-11-24/h13-14H,4-12H2,1-3H3.
What are the key properties of 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 359.54 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 91916139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).