2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile

C23H25N5O2S2 — CID 86566436

IUPAC2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile
SMILESCC1(C)c2nc(N3CCC(N4CCOCC4)CC3)sc2C(=O)c2c1[nH]c1cc(C#N)sc21
InChIInChI=1S/C23H25N5O2S2/c1-23(2)20-16(18-15(25-20)11-14(12-24)31-18)17(29)19-21(23)26-22(32-19)28-5-3-13(4-6-28)27-7-9-30-10-8-27/h11,13,25H,3-10H2,1-2H3
InChIKeyXLJPZEJTCBOWAI-UHFFFAOYSA-N
MW467.62 g/mol
LogP3.73
Rot. Bonds2

About 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile

2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile (PubChem CID 86566436) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile
PubChem CID86566436
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC Name2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile
SMILESCC1(C)c2nc(N3CCC(N4CCOCC4)CC3)sc2C(=O)c2c1[nH]c1cc(C#N)sc21
InChIInChI=1S/C23H25N5O2S2/c1-23(2)20-16(18-15(25-20)11-14(12-24)31-18)17(29)19-21(23)26-22(32-19)28-5-3-13(4-6-28)27-7-9-30-10-8-27/h11,13,25H,3-10H2,1-2H3
InChIKeyXLJPZEJTCBOWAI-UHFFFAOYSA-N
XLogP3.73
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile?
The IUPAC name of 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile (CID 86566436) is 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile?
The canonical SMILES for 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile is CC1(C)c2nc(N3CCC(N4CCOCC4)CC3)sc2C(=O)c2c1[nH]c1cc(C#N)sc21.
What is the InChIKey of 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile?
The InChIKey is XLJPZEJTCBOWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-23(2)20-16(18-15(25-20)11-14(12-24)31-18)17(29)19-21(23)26-22(32-19)28-5-3-13(4-6-28)27-7-9-30-10-8-27/h11,13,25H,3-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile?
2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile has a molecular weight of 467.62 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-morpholin-4-ylpiperidin-1-yl)-8-oxo-6,11-dithia-4,15-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),3(7),4,10(14),12-pentaene-12-carbonitrile is sourced from PubChem (CID 86566436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).