9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene

C19H18ClN5S — CID 1044042

IUPAC9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccc(Cl)cc2-3)CC1
InChIInChI=1S/C19H18ClN5S/c1-23-8-10-24(11-9-23)19-22-21-18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)25(18)19/h2-7,12H,8-11H2,1H3
InChIKeyYSKZUGAINIVDLA-UHFFFAOYSA-N
MW383.91 g/mol
LogP3.80
Rot. Bonds1

About 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene

9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene (PubChem CID 1044042) has the molecular formula C19H18ClN5S and a molecular weight of 383.91 g/mol. Its IUPAC name is 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
PubChem CID1044042
Molecular FormulaC19H18ClN5S
Molecular Weight383.91 g/mol
Exact Mass383.10
IUPAC Name9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccc(Cl)cc2-3)CC1
InChIInChI=1S/C19H18ClN5S/c1-23-8-10-24(11-9-23)19-22-21-18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)25(18)19/h2-7,12H,8-11H2,1H3
InChIKeyYSKZUGAINIVDLA-UHFFFAOYSA-N
XLogP3.80
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene (CID 1044042) is 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene is CN1CCN(c2nnc3n2-c2ccccc2Sc2ccc(Cl)cc2-3)CC1.
What is the InChIKey of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
The InChIKey is YSKZUGAINIVDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5S/c1-23-8-10-24(11-9-23)19-22-21-18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)25(18)19/h2-7,12H,8-11H2,1H3.
What are the key properties of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene has a molecular weight of 383.91 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 1044042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).