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

C21H32F3N3O2S — CID 138671159

IUPACN-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]butanamide
SMILESCCCC(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C21H32F3N3O2S/c1-2-3-19(28)25-16-6-4-15(5-7-16)8-11-27-12-9-17-18(10-13-27)30-20(26-17)29-14-21(22,23)24/h15-16H,2-14H2,1H3,(H,25,28)
InChIKeyRAVKXXNQQKIVQT-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.35
Rot. Bonds8

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]butanamide

N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]butanamide (PubChem CID 138671159) has the molecular formula C21H32F3N3O2S and a molecular weight of 447.57 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]butanamide.

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]butanamide
PubChem CID138671159
Molecular FormulaC21H32F3N3O2S
Molecular Weight447.57 g/mol
Exact Mass447.22
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]butanamide
SMILESCCCC(=O)NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C21H32F3N3O2S/c1-2-3-19(28)25-16-6-4-15(5-7-16)8-11-27-12-9-17-18(10-13-27)30-20(26-17)29-14-21(22,23)24/h15-16H,2-14H2,1H3,(H,25,28)
InChIKeyRAVKXXNQQKIVQT-UHFFFAOYSA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.35
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]butanamide 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-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 138671109
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 138671912
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]butanamide?
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]butanamide (CID 138671159) 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]butanamide.
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]butanamide?
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]butanamide is CCCC(=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]butanamide?
The InChIKey is RAVKXXNQQKIVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O2S/c1-2-3-19(28)25-16-6-4-15(5-7-16)8-11-27-12-9-17-18(10-13-27)30-20(26-17)29-14-21(22,23)24/h15-16H,2-14H2,1H3,(H,25,28).
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]butanamide?
N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]butanamide has a molecular weight of 447.57 g/mol, XLogP of 4.35, 8 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]butanamide is sourced from PubChem (CID 138671159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).