12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine

C24H38N4O3S — CID 144752416

IUPAC12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine
SMILESC1COCCN1.CC.CC(O)C#N.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18N2OS.C4H9NO.C3H5NO.C2H6/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-3-6-4-2-5-1;1-3(5)2-4;1-2/h9-10H,1-8H2;5H,1-4H2;3,5H,1H3;1-2H3
InChIKeyVWADVOJHIKFDLI-UHFFFAOYSA-N
MW462.66 g/mol
LogP4.41
Rot. Bonds2

About 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine

12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine (PubChem CID 144752416) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine.

Molecular Properties

Compound Name12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine
PubChem CID144752416
Molecular FormulaC24H38N4O3S
Molecular Weight462.66 g/mol
Exact Mass462.27
IUPAC Name12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine
SMILESC1COCCN1.CC.CC(O)C#N.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18N2OS.C4H9NO.C3H5NO.C2H6/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-3-6-4-2-5-1;1-3(5)2-4;1-2/h9-10H,1-8H2;5H,1-4H2;3,5H,1H3;1-2H3
InChIKeyVWADVOJHIKFDLI-UHFFFAOYSA-N
XLogP4.41
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine with MolForge

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Related Compounds

2-cyanopropanamide;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;morpholine
CID 144752412
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;2-oxa-6-azaspiro[3.3]heptane
CID 144752476
acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane
CID 144752470
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
CID 144752336
4-[4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexyl]morpholine
CID 86695248
2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
CID 144752432
2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide
CID 123690672
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
CID 77412612
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
(2S)-1-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol
CID 86345067

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine?
The IUPAC name of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine (CID 144752416) is 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine.
What is the SMILES notation for 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine?
The canonical SMILES for 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine is C1COCCN1.CC.CC(O)C#N.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine?
The InChIKey is VWADVOJHIKFDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS.C4H9NO.C3H5NO.C2H6/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-3-6-4-2-5-1;1-3(5)2-4;1-2/h9-10H,1-8H2;5H,1-4H2;3,5H,1H3;1-2H3.
What are the key properties of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine?
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine has a molecular weight of 462.66 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine is sourced from PubChem (CID 144752416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).