N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide

C22H33F2N3O2S — CID 138670463

IUPACN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1
InChIInChI=1S/C22H33F2N3O2S/c1-15(2)12-20(28)25-17-6-4-16(5-7-17)8-10-27-11-9-19-18(13-27)26-21(30-19)29-14-22(3,23)24/h12,16-17H,4-11,13-14H2,1-3H3,(H,25,28)
InChIKeySDXKQGFQYCFOEL-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.57
Rot. Bonds8

About N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide (PubChem CID 138670463) has the molecular formula C22H33F2N3O2S and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide
PubChem CID138670463
Molecular FormulaC22H33F2N3O2S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1
InChIInChI=1S/C22H33F2N3O2S/c1-15(2)12-20(28)25-17-6-4-16(5-7-17)8-10-27-11-9-19-18(13-27)26-21(30-19)29-14-22(3,23)24/h12,16-17H,4-11,13-14H2,1-3H3,(H,25,28)
InChIKeySDXKQGFQYCFOEL-UHFFFAOYSA-N
XLogP4.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide (CID 138670463) is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
The InChIKey is SDXKQGFQYCFOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O2S/c1-15(2)12-20(28)25-17-6-4-16(5-7-17)8-10-27-11-9-19-18(13-27)26-21(30-19)29-14-22(3,23)24/h12,16-17H,4-11,13-14H2,1-3H3,(H,25,28).
What are the key properties of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide has a molecular weight of 441.59 g/mol, XLogP of 4.57, 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-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide is sourced from PubChem (CID 138670463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).