1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one

C24H32F3N3O3S — CID 158947259

IUPAC1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one
SMILESCc1cnc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1
InChIInChI=1S/C24H32F3N3O3S/c1-16-14-28-22(33-16)13-18(31)12-17-2-6-24(27,7-3-17)8-11-30-9-4-19-20(5-10-30)34-23(29-19)32-15-21(25)26/h14,17,21H,2-13,15H2,1H3
InChIKeyJKYZNINFIUKEGH-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.97
Rot. Bonds10

About 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one

1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one (PubChem CID 158947259) has the molecular formula C24H32F3N3O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one
PubChem CID158947259
Molecular FormulaC24H32F3N3O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC Name1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one
SMILESCc1cnc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1
InChIInChI=1S/C24H32F3N3O3S/c1-16-14-28-22(33-16)13-18(31)12-17-2-6-24(27,7-3-17)8-11-30-9-4-19-20(5-10-30)34-23(29-19)32-15-21(25)26/h14,17,21H,2-13,15H2,1H3
InChIKeyJKYZNINFIUKEGH-UHFFFAOYSA-N
XLogP4.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one with MolForge

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Related Compounds

N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide
CID 155347353
(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
CID 149441706
1-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyltriazol-4-yl)propan-2-one
CID 158003009
1-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)propan-2-one
CID 158717747
2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone
CID 159029764
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 138670796
1-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]butan-2-one
CID 158301157
1-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(3,5-dimethylpyrazol-1-yl)propan-2-one
CID 159210563
1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
CID 161340954
1-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(3-methylpyrazol-1-yl)propan-2-one
CID 158239676
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide
CID 138671378
1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
CID 162158332

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one (CID 158947259) is 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one is Cc1cnc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1.
What is the InChIKey of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one?
The InChIKey is JKYZNINFIUKEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3S/c1-16-14-28-22(33-16)13-18(31)12-17-2-6-24(27,7-3-17)8-11-30-9-4-19-20(5-10-30)34-23(29-19)32-15-21(25)26/h14,17,21H,2-13,15H2,1H3.
What are the key properties of 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one?
1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one has a molecular weight of 499.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one is sourced from PubChem (CID 158947259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).