8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

C20H22N4O2S — CID 7693498

IUPAC8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
SMILESCC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)CC1
InChIInChI=1S/C20H22N4O2S/c1-13-6-8-22(9-7-13)16(25)12-24-15-5-3-2-4-14(15)17-18(24)19(26)23-10-11-27-20(23)21-17/h2-5,13H,6-12H2,1H3
InChIKeyLXCRYZAOCHEUHB-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.72
Rot. Bonds2

About 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one (PubChem CID 7693498) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one.

Molecular Properties

Compound Name8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
PubChem CID7693498
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
SMILESCC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)CC1
InChIInChI=1S/C20H22N4O2S/c1-13-6-8-22(9-7-13)16(25)12-24-15-5-3-2-4-14(15)17-18(24)19(26)23-10-11-27-20(23)21-17/h2-5,13H,6-12H2,1H3
InChIKeyLXCRYZAOCHEUHB-UHFFFAOYSA-N
XLogP2.72
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The IUPAC name of 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one (CID 7693498) is 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one.
What is the SMILES notation for 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The canonical SMILES for 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one is CC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)CC1.
What is the InChIKey of 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The InChIKey is LXCRYZAOCHEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-6-8-22(9-7-13)16(25)12-24-15-5-3-2-4-14(15)17-18(24)19(26)23-10-11-27-20(23)21-17/h2-5,13H,6-12H2,1H3.
What are the key properties of 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one has a molecular weight of 382.49 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one is sourced from PubChem (CID 7693498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).