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

C20H27N3O2S — CID 144752476

IUPAC12-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
SMILESC1NCC12COC2.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18N2OS.C5H9NO/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-5(2-6-1)3-7-4-5/h9-10H,1-8H2;6H,1-4H2
InChIKeyRPSSNFWQYQNGEM-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.50
Rot. Bonds2

About 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

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 (PubChem CID 144752476) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 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;2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name12-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
PubChem CID144752476
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name12-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
SMILESC1NCC12COC2.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18N2OS.C5H9NO/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-5(2-6-1)3-7-4-5/h9-10H,1-8H2;6H,1-4H2
InChIKeyRPSSNFWQYQNGEM-UHFFFAOYSA-N
XLogP3.50
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide
CID 123690672
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-(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
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
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
12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 123263881
2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
CID 86695173

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;2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 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) is 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.
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;2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 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 is C1NCC12COC2.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;2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is RPSSNFWQYQNGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS.C5H9NO/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-5(2-6-1)3-7-4-5/h9-10H,1-8H2;6H,1-4H2.
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;2-oxa-6-azaspiro[3.3]heptane?
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 has a molecular weight of 373.52 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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;2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 144752476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).