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

C21H31F2N3O2S — CID 138671205

IUPAC(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide
SMILESC/C=C/C(=O)NC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1
InChIInChI=1S/C21H31F2N3O2S/c1-3-4-19(27)24-16-7-5-15(6-8-16)9-11-26-12-10-18-17(13-26)25-20(29-18)28-14-21(2,22)23/h3-4,15-16H,5-14H2,1-2H3,(H,24,27)/b4-3+
InChIKeyZBJHZXXTQYDPCX-ONEGZZNKSA-N
MW427.56 g/mol
LogP4.18
Rot. Bonds8

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

(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide (PubChem CID 138671205) has the molecular formula C21H31F2N3O2S and a molecular weight of 427.56 g/mol. Its IUPAC name is (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide
PubChem CID138671205
Molecular FormulaC21H31F2N3O2S
Molecular Weight427.56 g/mol
Exact Mass427.21
IUPAC Name(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide
SMILESC/C=C/C(=O)NC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1
InChIInChI=1S/C21H31F2N3O2S/c1-3-4-19(27)24-16-7-5-15(6-8-16)9-11-26-12-10-18-17(13-26)25-20(29-18)28-14-21(2,22)23/h3-4,15-16H,5-14H2,1-2H3,(H,24,27)/b4-3+
InChIKeyZBJHZXXTQYDPCX-ONEGZZNKSA-N
XLogP4.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide?
The IUPAC name of (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide (CID 138671205) is (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide is C/C=C/C(=O)NC1CCC(CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1.
What is the InChIKey of (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide?
The InChIKey is ZBJHZXXTQYDPCX-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H31F2N3O2S/c1-3-4-19(27)24-16-7-5-15(6-8-16)9-11-26-12-10-18-17(13-26)25-20(29-18)28-14-21(2,22)23/h3-4,15-16H,5-14H2,1-2H3,(H,24,27)/b4-3+.
What are the key properties of (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide?
(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide has a molecular weight of 427.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]but-2-enamide is sourced from PubChem (CID 138671205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).