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

C22H29F4N5O3S — CID 138670796

IUPACN-[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
SMILESCc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1
InChIInChI=1S/C22H29F4N5O3S/c1-14-29-30-19(34-14)12-18(32)27-15-2-6-21(23,7-3-15)8-11-31-9-4-16-17(5-10-31)35-20(28-16)33-13-22(24,25)26/h15H,2-13H2,1H3,(H,27,32)
InChIKeyDSQMOWVBQWIPID-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.58
Rot. Bonds8

About 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

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 (PubChem CID 138670796) has the molecular formula C22H29F4N5O3S and a molecular weight of 519.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID138670796
Molecular FormulaC22H29F4N5O3S
Molecular Weight519.57 g/mol
Exact Mass519.19
IUPAC NameN-[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
SMILESCc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1
InChIInChI=1S/C22H29F4N5O3S/c1-14-29-30-19(34-14)12-18(32)27-15-2-6-21(23,7-3-15)8-11-31-9-4-16-17(5-10-31)35-20(28-16)33-13-22(24,25)26/h15H,2-13H2,1H3,(H,27,32)
InChIKeyDSQMOWVBQWIPID-UHFFFAOYSA-N
XLogP3.58
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]acetamide
CID 149489293
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
2-(5-methyl-1,3-thiazol-2-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 138671941
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-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide
CID 138671500
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide
CID 138671869
2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]acetamide
CID 138671173
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide
CID 138671163
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 138671175
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
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 155347388
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 138671156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1.
What is the InChIKey of 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?
The InChIKey is DSQMOWVBQWIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4N5O3S/c1-14-29-30-19(34-14)12-18(32)27-15-2-6-21(23,7-3-15)8-11-31-9-4-16-17(5-10-31)35-20(28-16)33-13-22(24,25)26/h15H,2-13H2,1H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 519.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138670796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).