1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one

C22H28F3N3O2S — CID 149481701

IUPAC1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one
SMILESCc1ncc(CC(=O)CCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)s1
InChIInChI=1S/C22H28F3N3O2S/c1-16-26-14-19(31-16)13-18(29)5-3-2-4-10-28-11-8-17-6-7-21(27-20(17)9-12-28)30-15-22(23,24)25/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyZDJSMLCUABITFM-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.56
Rot. Bonds10

About 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one

1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one (PubChem CID 149481701) has the molecular formula C22H28F3N3O2S and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one
PubChem CID149481701
Molecular FormulaC22H28F3N3O2S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC Name1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one
SMILESCc1ncc(CC(=O)CCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)s1
InChIInChI=1S/C22H28F3N3O2S/c1-16-26-14-19(31-16)13-18(29)5-3-2-4-10-28-11-8-17-6-7-21(27-20(17)9-12-28)30-15-22(23,24)25/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyZDJSMLCUABITFM-UHFFFAOYSA-N
XLogP4.56
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one
CID 152985056
N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 145452041
7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 145451478
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide
CID 138671169
N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670386
2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 138671111
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
CID 147701405
1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one
CID 157427835
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
CID 162136302
N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138671398
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 138671499
N-[4-[2-(2-cyclopropyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670739

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one?
The IUPAC name of 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one (CID 149481701) is 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one?
The canonical SMILES for 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one is Cc1ncc(CC(=O)CCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)s1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one?
The InChIKey is ZDJSMLCUABITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2S/c1-16-26-14-19(31-16)13-18(29)5-3-2-4-10-28-11-8-17-6-7-21(27-20(17)9-12-28)30-15-22(23,24)25/h6-7,14H,2-5,8-13,15H2,1H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one?
1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one has a molecular weight of 455.55 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one is sourced from PubChem (CID 149481701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).