N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine

C22H24F2N4O3S — CID 90360759

IUPACN-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)c(F)c4)CC3)nc(N=C3CCOCC3)c21
InChIInChI=1S/C22H24F2N4O3S/c23-17-2-1-16(13-18(17)24)31-15-3-8-28(9-4-15)22-26-19-7-12-32(29)20(19)21(27-22)25-14-5-10-30-11-6-14/h1-2,13,15H,3-12H2
InChIKeyIABYDJTYRSHUEO-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.35
Rot. Bonds4

About N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine

N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine (PubChem CID 90360759) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine.

Molecular Properties

Compound NameN-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine
PubChem CID90360759
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC NameN-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)c(F)c4)CC3)nc(N=C3CCOCC3)c21
InChIInChI=1S/C22H24F2N4O3S/c23-17-2-1-16(13-18(17)24)31-15-3-8-28(9-4-15)22-26-19-7-12-32(29)20(19)21(27-22)25-14-5-10-30-11-6-14/h1-2,13,15H,3-12H2
InChIKeyIABYDJTYRSHUEO-UHFFFAOYSA-N
XLogP3.35
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine?
The IUPAC name of N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine (CID 90360759) is N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine.
What is the SMILES notation for N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine?
The canonical SMILES for N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine is O=S1CCc2nc(N3CCC(Oc4ccc(F)c(F)c4)CC3)nc(N=C3CCOCC3)c21.
What is the InChIKey of N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine?
The InChIKey is IABYDJTYRSHUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c23-17-2-1-16(13-18(17)24)31-15-3-8-28(9-4-15)22-26-19-7-12-32(29)20(19)21(27-22)25-14-5-10-30-11-6-14/h1-2,13,15H,3-12H2.
What are the key properties of N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine?
N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine has a molecular weight of 462.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxan-4-imine is sourced from PubChem (CID 90360759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).