N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine

C14H16F2N2OS — CID 4846638

IUPACN-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
SMILESFC(F)Oc1ccc(/N=C2\SCC3CCCCN23)cc1
InChIInChI=1S/C14H16F2N2OS/c15-13(16)19-12-6-4-10(5-7-12)17-14-18-8-2-1-3-11(18)9-20-14/h4-7,11,13H,1-3,8-9H2/b17-14-
InChIKeyXFWMSFHUQYHVCQ-VKAVYKQESA-N
MW298.36 g/mol
LogP3.88
Rot. Bonds3

About N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine

N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine (PubChem CID 4846638) has the molecular formula C14H16F2N2OS and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
PubChem CID4846638
Molecular FormulaC14H16F2N2OS
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
SMILESFC(F)Oc1ccc(/N=C2\SCC3CCCCN23)cc1
InChIInChI=1S/C14H16F2N2OS/c15-13(16)19-12-6-4-10(5-7-12)17-14-18-8-2-1-3-11(18)9-20-14/h4-7,11,13H,1-3,8-9H2/b17-14-
InChIKeyXFWMSFHUQYHVCQ-VKAVYKQESA-N
XLogP3.88
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine (CID 4846638) is N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine is FC(F)Oc1ccc(/N=C2\SCC3CCCCN23)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
The InChIKey is XFWMSFHUQYHVCQ-VKAVYKQESA-N. The full InChI is InChI=1S/C14H16F2N2OS/c15-13(16)19-12-6-4-10(5-7-12)17-14-18-8-2-1-3-11(18)9-20-14/h4-7,11,13H,1-3,8-9H2/b17-14-.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine?
N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine has a molecular weight of 298.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine is sourced from PubChem (CID 4846638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).