1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one

About 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one

1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one (PubChem CID 159613086) has the molecular formula C23H34F2N2O2S and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name	1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one
PubChem CID	159613086
Molecular Formula	C23H34F2N2O2S
Molecular Weight	440.60 g/mol
Exact Mass	440.23
IUPAC Name	1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one
SMILES	CC(C)=CC(=O)CC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1
InChI	InChI=1S/C23H34F2N2O2S/c1-16(2)12-19(28)13-18-6-4-17(5-7-18)8-10-27-11-9-21-20(14-27)26-22(30-21)29-15-23(3,24)25/h12,17-18H,4-11,13-15H2,1-3H3
InChIKey	MMYIUHOLQGDFMJ-UHFFFAOYSA-N
XLogP	5.66
TPSA	42.43 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one?

The IUPAC name of 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one (CID 159613086) is 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one.

What is the SMILES notation for 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one?

The canonical SMILES for 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one is CC(C)=CC(=O)CC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1.

What is the InChIKey of 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one?

The InChIKey is MMYIUHOLQGDFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O2S/c1-16(2)12-19(28)13-18-6-4-17(5-7-18)8-10-27-11-9-21-20(14-27)26-22(30-21)29-15-23(3,24)25/h12,17-18H,4-11,13-15H2,1-3H3.

What are the key properties of 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one?

1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one has a molecular weight of 440.60 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 159613086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).