11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

C17H17N7OS2 — CID 10834765

IUPAC11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESN#Cc1cc2c(nc1N1CCOCC1)sc1c(N3CCSCC3)nnnc12
InChIInChI=1S/C17H17N7OS2/c18-10-11-9-12-13-14(16(21-22-20-13)24-3-7-26-8-4-24)27-17(12)19-15(11)23-1-5-25-6-2-23/h9H,1-8H2
InChIKeyDSMWMTQPVDZCPL-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.90
Rot. Bonds2

About 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (PubChem CID 10834765) has the molecular formula C17H17N7OS2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.

Molecular Properties

Compound Name11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
PubChem CID10834765
Molecular FormulaC17H17N7OS2
Molecular Weight399.51 g/mol
Exact Mass399.09
IUPAC Name11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESN#Cc1cc2c(nc1N1CCOCC1)sc1c(N3CCSCC3)nnnc12
InChIInChI=1S/C17H17N7OS2/c18-10-11-9-12-13-14(16(21-22-20-13)24-3-7-26-8-4-24)27-17(12)19-15(11)23-1-5-25-6-2-23/h9H,1-8H2
InChIKeyDSMWMTQPVDZCPL-UHFFFAOYSA-N
XLogP1.90
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile with MolForge

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Related Compounds

6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
CID 10649424
3-amino-6-morpholin-4-ylthieno[2,3-b]pyridine-2,5-dicarbonitrile
CID 135077711
4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 3657822
6-thiomorpholin-4-yl-8-thia-3,4,5,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 53466643
tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate
CID 135300098
6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde
CID 23559441
3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarbonitrile
CID 66835395
4-(13-ethyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaen-8-yl)morpholine
CID 159232559
2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 10244167
6-amino-5-(4-chlorophenyl)-2-morpholin-4-ylpyridine-3-carbonitrile
CID 45028993
2-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 28787469
4-(13-piperidin-1-yl-11-thia-14,15,16-triaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 6980978

Frequently Asked Questions

What is the IUPAC name of 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The IUPAC name of 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (CID 10834765) is 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.
What is the SMILES notation for 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The canonical SMILES for 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is N#Cc1cc2c(nc1N1CCOCC1)sc1c(N3CCSCC3)nnnc12.
What is the InChIKey of 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The InChIKey is DSMWMTQPVDZCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS2/c18-10-11-9-12-13-14(16(21-22-20-13)24-3-7-26-8-4-24)27-17(12)19-15(11)23-1-5-25-6-2-23/h9H,1-8H2.
What are the key properties of 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile has a molecular weight of 399.51 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-morpholin-4-yl-6-thiomorpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is sourced from PubChem (CID 10834765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).