2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol

C17H22N2O2S — CID 77412612

IUPAC2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
SMILESOCCC1CCc2sc3ncnc(OC4CCCCC4)c3c21
InChIInChI=1S/C17H22N2O2S/c20-9-8-11-6-7-13-14(11)15-16(18-10-19-17(15)22-13)21-12-4-2-1-3-5-12/h10-12,20H,1-9H2
InChIKeyBOYCSVWHWNIPQS-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.82
Rot. Bonds4

About 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol

2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol (PubChem CID 77412612) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol.

Molecular Properties

Compound Name2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
PubChem CID77412612
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
SMILESOCCC1CCc2sc3ncnc(OC4CCCCC4)c3c21
InChIInChI=1S/C17H22N2O2S/c20-9-8-11-6-7-13-14(11)15-16(18-10-19-17(15)22-13)21-12-4-2-1-3-5-12/h10-12,20H,1-9H2
InChIKeyBOYCSVWHWNIPQS-UHFFFAOYSA-N
XLogP3.82
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol with MolForge

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Related Compounds

(S)-2-Hydroxy-3-((R)-4-((trans-4-morpholinocyclohexyl)oxy)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-5-yl)propanamide
CID 86343751
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine-5-acetamide, 6,7-dihydro-4-[[trans-4-(4-morpholinyl)cyclohexyl]oxy]-, (5R)-
CID 68115559
4-Methoxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 717679
4-Ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2815049
3-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanenitrile
CID 68115565
5-Phenyl-4-phenylmethoxythieno[2,3-d]pyrimidine
CID 24684546
4-Propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 828428
N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 4827367
Methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate
CID 8892263
3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol
CID 68115451
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol
CID 68115489
(2S)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol
CID 68115553

Frequently Asked Questions

What is the IUPAC name of 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol?
The IUPAC name of 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) is 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol.
What is the SMILES notation for 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol?
The canonical SMILES for 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol is OCCC1CCc2sc3ncnc(OC4CCCCC4)c3c21.
What is the InChIKey of 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol?
The InChIKey is BOYCSVWHWNIPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-9-8-11-6-7-13-14(11)15-16(18-10-19-17(15)22-13)21-12-4-2-1-3-5-12/h10-12,20H,1-9H2.
What are the key properties of 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol?
2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol has a molecular weight of 318.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol is sourced from PubChem (CID 77412612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).