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

C21H30F5N3O2S — CID 138671378

IUPACN-[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
SMILESO=C(CCC(F)(F)F)NC1CCC(CCN2CCc3nc(OCC(F)F)sc3CC2)CC1
InChIInChI=1S/C21H30F5N3O2S/c22-18(23)13-31-20-28-16-7-11-29(12-8-17(16)32-20)10-6-14-1-3-15(4-2-14)27-19(30)5-9-21(24,25)26/h14-15,18H,1-13H2,(H,27,30)
InChIKeyRQEGSZHNNVVDBC-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.60
Rot. Bonds9

About 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

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 (PubChem CID 138671378) has the molecular formula C21H30F5N3O2S and a molecular weight of 483.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID138671378
Molecular FormulaC21H30F5N3O2S
Molecular Weight483.55 g/mol
Exact Mass483.20
IUPAC NameN-[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
SMILESO=C(CCC(F)(F)F)NC1CCC(CCN2CCc3nc(OCC(F)F)sc3CC2)CC1
InChIInChI=1S/C21H30F5N3O2S/c22-18(23)13-31-20-28-16-7-11-29(12-8-17(16)32-20)10-6-14-1-3-15(4-2-14)27-19(30)5-9-21(24,25)26/h14-15,18H,1-13H2,(H,27,30)
InChIKeyRQEGSZHNNVVDBC-UHFFFAOYSA-N
XLogP4.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC(F)(F)F)NC1CCC(CCN2CCc3nc(OCC(F)F)sc3CC2)CC1.
What is the InChIKey of 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?
The InChIKey is RQEGSZHNNVVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F5N3O2S/c22-18(23)13-31-20-28-16-7-11-29(12-8-17(16)32-20)10-6-14-1-3-15(4-2-14)27-19(30)5-9-21(24,25)26/h14-15,18H,1-13H2,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 483.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138671378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).