6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

C18H20N4OS — CID 704882

IUPAC6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESO=c1c2c3c(sc2nc2ccc(N4CCCCC4)nn12)CCCC3
InChIInChI=1S/C18H20N4OS/c23-18-16-12-6-2-3-7-13(12)24-17(16)19-14-8-9-15(20-22(14)18)21-10-4-1-5-11-21/h8-9H,1-7,10-11H2
InChIKeyNITQUTWJBCNONN-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.17
Rot. Bonds1

About 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (PubChem CID 704882) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.

Molecular Properties

Compound Name6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
PubChem CID704882
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESO=c1c2c3c(sc2nc2ccc(N4CCCCC4)nn12)CCCC3
InChIInChI=1S/C18H20N4OS/c23-18-16-12-6-2-3-7-13(12)24-17(16)19-14-8-9-15(20-22(14)18)21-10-4-1-5-11-21/h8-9H,1-7,10-11H2
InChIKeyNITQUTWJBCNONN-UHFFFAOYSA-N
XLogP3.17
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The IUPAC name of 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (CID 704882) is 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.
What is the SMILES notation for 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The canonical SMILES for 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is O=c1c2c3c(sc2nc2ccc(N4CCCCC4)nn12)CCCC3.
What is the InChIKey of 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The InChIKey is NITQUTWJBCNONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c23-18-16-12-6-2-3-7-13(12)24-17(16)19-14-8-9-15(20-22(14)18)21-10-4-1-5-11-21/h8-9H,1-7,10-11H2.
What are the key properties of 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one has a molecular weight of 340.45 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-1-yl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is sourced from PubChem (CID 704882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).