14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

C17H18N6S — CID 135906661

IUPAC14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESc1ccc2c(c1)Nc1c(cnn3c(CN4CCCCC4)nnc13)S2
InChIInChI=1S/C17H18N6S/c1-4-8-22(9-5-1)11-15-20-21-17-16-14(10-18-23(15)17)24-13-7-3-2-6-12(13)19-16/h2-3,6-7,10,19H,1,4-5,8-9,11H2
InChIKeyHIMQJSDZXBZXES-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.32
Rot. Bonds2

About 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (PubChem CID 135906661) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.

Molecular Properties

Compound Name14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
PubChem CID135906661
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESc1ccc2c(c1)Nc1c(cnn3c(CN4CCCCC4)nnc13)S2
InChIInChI=1S/C17H18N6S/c1-4-8-22(9-5-1)11-15-20-21-17-16-14(10-18-23(15)17)24-13-7-3-2-6-12(13)19-16/h2-3,6-7,10,19H,1,4-5,8-9,11H2
InChIKeyHIMQJSDZXBZXES-UHFFFAOYSA-N
XLogP3.32
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The IUPAC name of 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (CID 135906661) is 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.
What is the SMILES notation for 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The canonical SMILES for 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is c1ccc2c(c1)Nc1c(cnn3c(CN4CCCCC4)nnc13)S2.
What is the InChIKey of 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The InChIKey is HIMQJSDZXBZXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-4-8-22(9-5-1)11-15-20-21-17-16-14(10-18-23(15)17)24-13-7-3-2-6-12(13)19-16/h2-3,6-7,10,19H,1,4-5,8-9,11H2.
What are the key properties of 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene has a molecular weight of 338.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(piperidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is sourced from PubChem (CID 135906661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).