6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde

C25H40F3N5O3S — CID 145451822

IUPAC6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde
SMILESC=C.CN.Cc1nc(CC=O)no1.FC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C17H25F3N2OS.C5H6N2O2.C2H4.CH5N/c18-17(19,20)12-23-16-21-14-7-10-22(11-8-15(14)24-16)9-6-13-4-2-1-3-5-13;1-4-6-5(2-3-8)7-9-4;2*1-2/h13H,1-12H2;3H,2H2,1H3;1-2H2;2H2,1H3
InChIKeyUWDQUOBJRCPJQN-UHFFFAOYSA-N
MW547.69 g/mol
LogP4.95
Rot. Bonds7

About 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde

6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde (PubChem CID 145451822) has the molecular formula C25H40F3N5O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde
PubChem CID145451822
Molecular FormulaC25H40F3N5O3S
Molecular Weight547.69 g/mol
Exact Mass547.28
IUPAC Name6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde
SMILESC=C.CN.Cc1nc(CC=O)no1.FC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C17H25F3N2OS.C5H6N2O2.C2H4.CH5N/c18-17(19,20)12-23-16-21-14-7-10-22(11-8-15(14)24-16)9-6-13-4-2-1-3-5-13;1-4-6-5(2-3-8)7-9-4;2*1-2/h13H,1-12H2;3H,2H2,1H3;1-2H2;2H2,1H3
InChIKeyUWDQUOBJRCPJQN-UHFFFAOYSA-N
XLogP4.95
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde?
The IUPAC name of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde (CID 145451822) is 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde.
What is the SMILES notation for 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde?
The canonical SMILES for 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde is C=C.CN.Cc1nc(CC=O)no1.FC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde?
The InChIKey is UWDQUOBJRCPJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2OS.C5H6N2O2.C2H4.CH5N/c18-17(19,20)12-23-16-21-14-7-10-22(11-8-15(14)24-16)9-6-13-4-2-1-3-5-13;1-4-6-5(2-3-8)7-9-4;2*1-2/h13H,1-12H2;3H,2H2,1H3;1-2H2;2H2,1H3.
What are the key properties of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde?
6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde has a molecular weight of 547.69 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;ethene;methanamine;2-(5-methyl-1,2,4-oxadiazol-3-yl)acetaldehyde is sourced from PubChem (CID 145451822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).