(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C15H18N2OS — CID 130360476

IUPAC(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESc1cc2c(s1)[C@H](COC1CCCCC1)n1cncc1-2
InChIInChI=1S/C15H18N2OS/c1-2-4-11(5-3-1)18-9-14-15-12(6-7-19-15)13-8-16-10-17(13)14/h6-8,10-11,14H,1-5,9H2/t14-/m0/s1
InChIKeyHQKSWAIFJRBKKQ-AWEZNQCLSA-N
MW274.39 g/mol
LogP3.86
Rot. Bonds3

About (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360476) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360476
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESc1cc2c(s1)[C@H](COC1CCCCC1)n1cncc1-2
InChIInChI=1S/C15H18N2OS/c1-2-4-11(5-3-1)18-9-14-15-12(6-7-19-15)13-8-16-10-17(13)14/h6-8,10-11,14H,1-5,9H2/t14-/m0/s1
InChIKeyHQKSWAIFJRBKKQ-AWEZNQCLSA-N
XLogP3.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene with MolForge

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Related Compounds

(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360275
7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360738
(1S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclohexan-1-ol
CID 130360287
cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol
CID 130360648
(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360636
(7S)-7-(4-methylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161321175
(7S)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 159855369
(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
CID 162266425
(7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130360469
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(1R,3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(1S,3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(1S,3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161258127
7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360722
(7R)-7-(3,3-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360306

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360476) is (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is c1cc2c(s1)[C@H](COC1CCCCC1)n1cncc1-2.
What is the InChIKey of (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is HQKSWAIFJRBKKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-2-4-11(5-3-1)18-9-14-15-12(6-7-19-15)13-8-16-10-17(13)14/h6-8,10-11,14H,1-5,9H2/t14-/m0/s1.
What are the key properties of (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 274.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).