6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine

C19H29F3N2OS — CID 155347427

IUPAC6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine
SMILESC[C@@H](Oc1nc2c(s1)CCN(CCC1CCCCC1)CCC2)C(F)(F)F
InChIInChI=1S/C19H29F3N2OS/c1-14(19(20,21)22)25-18-23-16-8-5-11-24(13-10-17(16)26-18)12-9-15-6-3-2-4-7-15/h14-15H,2-13H2,1H3/t14-/m1/s1
InChIKeyLUYWTIHURHIPAS-CQSZACIVSA-N
MW390.52 g/mol
LogP5.23
Rot. Bonds5

About 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine

6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine (PubChem CID 155347427) has the molecular formula C19H29F3N2OS and a molecular weight of 390.52 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine
PubChem CID155347427
Molecular FormulaC19H29F3N2OS
Molecular Weight390.52 g/mol
Exact Mass390.20
IUPAC Name6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine
SMILESC[C@@H](Oc1nc2c(s1)CCN(CCC1CCCCC1)CCC2)C(F)(F)F
InChIInChI=1S/C19H29F3N2OS/c1-14(19(20,21)22)25-18-23-16-8-5-11-24(13-10-17(16)26-18)12-9-15-6-3-2-4-7-15/h14-15H,2-13H2,1H3/t14-/m1/s1
InChIKeyLUYWTIHURHIPAS-CQSZACIVSA-N
XLogP5.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine?
The IUPAC name of 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine (CID 155347427) is 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine.
What is the SMILES notation for 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine?
The canonical SMILES for 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine is C[C@@H](Oc1nc2c(s1)CCN(CCC1CCCCC1)CCC2)C(F)(F)F.
What is the InChIKey of 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine?
The InChIKey is LUYWTIHURHIPAS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29F3N2OS/c1-14(19(20,21)22)25-18-23-16-8-5-11-24(13-10-17(16)26-18)12-9-15-6-3-2-4-7-15/h14-15H,2-13H2,1H3/t14-/m1/s1.
What are the key properties of 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine?
6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine has a molecular weight of 390.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethyl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,7,8,9-tetrahydro-4H-[1,3]thiazolo[5,4-d]azocine is sourced from PubChem (CID 155347427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).