N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide

C20H30F3N3O2S — CID 138670309

IUPACN-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C20H30F3N3O2S/c1-2-18(27)24-15-5-3-14(4-6-15)7-10-26-11-8-16-17(9-12-26)29-19(25-16)28-13-20(21,22)23/h14-15H,2-13H2,1H3,(H,24,27)
InChIKeyXPFCUDYFDQIPHH-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.96
Rot. Bonds7

About N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide

N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide (PubChem CID 138670309) has the molecular formula C20H30F3N3O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide
PubChem CID138670309
Molecular FormulaC20H30F3N3O2S
Molecular Weight433.54 g/mol
Exact Mass433.20
IUPAC NameN-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C20H30F3N3O2S/c1-2-18(27)24-15-5-3-14(4-6-15)7-10-26-11-8-16-17(9-12-26)29-19(25-16)28-13-20(21,22)23/h14-15H,2-13H2,1H3,(H,24,27)
InChIKeyXPFCUDYFDQIPHH-UHFFFAOYSA-N
XLogP3.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide with MolForge

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Related Compounds

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-thiadiazol-2-yl)acetamide
CID 138670412
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]propanamide
CID 138670731
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
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 138671109
1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
CID 138671940
N-[4-[2-[2-(2,2-difluoroethoxy)-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 138671987
N-[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]-1-methyl-6-oxopyridine-2-carboxamide
CID 147232577
N-[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]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 147569555
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 147629094
5-fluoro-1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
CID 148823336
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 149393798
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide
CID 156058341

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide (CID 138670309) is N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1.
What is the InChIKey of N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide?
The InChIKey is XPFCUDYFDQIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2S/c1-2-18(27)24-15-5-3-14(4-6-15)7-10-26-11-8-16-17(9-12-26)29-19(25-16)28-13-20(21,22)23/h14-15H,2-13H2,1H3,(H,24,27).
What are the key properties of N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide?
N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide has a molecular weight of 433.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propanamide is sourced from PubChem (CID 138670309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).