[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate

C22H33F2N3O4S — CID 138670822

IUPAC[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate
SMILESCCCCC(=O)NC1CCC(CC(OC=O)N2CCc3sc(OCC(F)F)nc3C2)CC1
InChIInChI=1S/C22H33F2N3O4S/c1-2-3-4-20(29)25-16-7-5-15(6-8-16)11-21(31-14-28)27-10-9-18-17(12-27)26-22(32-18)30-13-19(23)24/h14-16,19,21H,2-13H2,1H3,(H,25,29)
InChIKeyCSFGIOSSGHIXFZ-UHFFFAOYSA-N
MW473.59 g/mol
LogP3.90
Rot. Bonds12

About [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate

[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate (PubChem CID 138670822) has the molecular formula C22H33F2N3O4S and a molecular weight of 473.59 g/mol. Its IUPAC name is [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate.

Molecular Properties

Compound Name[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate
PubChem CID138670822
Molecular FormulaC22H33F2N3O4S
Molecular Weight473.59 g/mol
Exact Mass473.22
IUPAC Name[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate
SMILESCCCCC(=O)NC1CCC(CC(OC=O)N2CCc3sc(OCC(F)F)nc3C2)CC1
InChIInChI=1S/C22H33F2N3O4S/c1-2-3-4-20(29)25-16-7-5-15(6-8-16)11-21(31-14-28)27-10-9-18-17(12-27)26-22(32-18)30-13-19(23)24/h14-16,19,21H,2-13H2,1H3,(H,25,29)
InChIKeyCSFGIOSSGHIXFZ-UHFFFAOYSA-N
XLogP3.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate?
The IUPAC name of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate (CID 138670822) is [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate.
What is the SMILES notation for [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate?
The canonical SMILES for [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate is CCCCC(=O)NC1CCC(CC(OC=O)N2CCc3sc(OCC(F)F)nc3C2)CC1.
What is the InChIKey of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate?
The InChIKey is CSFGIOSSGHIXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O4S/c1-2-3-4-20(29)25-16-7-5-15(6-8-16)11-21(31-14-28)27-10-9-18-17(12-27)26-22(32-18)30-13-19(23)24/h14-16,19,21H,2-13H2,1H3,(H,25,29).
What are the key properties of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate?
[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate has a molecular weight of 473.59 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-(pentanoylamino)cyclohexyl]ethyl] formate is sourced from PubChem (CID 138670822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).