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

C21H32F3N3O2S — CID 138670731

IUPAC2-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
SMILESCC(C)C(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C21H32F3N3O2S/c1-14(2)19(28)25-16-5-3-15(4-6-16)7-10-27-11-8-17-18(9-12-27)30-20(26-17)29-13-21(22,23)24/h14-16H,3-13H2,1-2H3,(H,25,28)
InChIKeyWDJJKEWRFILELR-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.21
Rot. Bonds7

About 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

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 (PubChem CID 138670731) has the molecular formula C21H32F3N3O2S and a molecular weight of 447.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138670731
Molecular FormulaC21H32F3N3O2S
Molecular Weight447.57 g/mol
Exact Mass447.22
IUPAC Name2-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
SMILESCC(C)C(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C21H32F3N3O2S/c1-14(2)19(28)25-16-5-3-15(4-6-16)7-10-27-11-8-17-18(9-12-27)30-20(26-17)29-13-21(22,23)24/h14-16H,3-13H2,1-2H3,(H,25,28)
InChIKeyWDJJKEWRFILELR-UHFFFAOYSA-N
XLogP4.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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]-1-methyl-6-oxopyridine-2-carboxamide
CID 156058368
N-[4-[2-[2-(2,2-difluoroethoxy)-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 156058380

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1.
What is the InChIKey of 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?
The InChIKey is WDJJKEWRFILELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O2S/c1-14(2)19(28)25-16-5-3-15(4-6-16)7-10-27-11-8-17-18(9-12-27)30-20(26-17)29-13-21(22,23)24/h14-16H,3-13H2,1-2H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 447.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138670731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).