5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

About 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 130245936) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 g/mol. Its IUPAC name is 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name	5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
PubChem CID	130245936
Molecular Formula	C24H24F3N5O3S
Molecular Weight	519.55 g/mol
Exact Mass	519.16
IUPAC Name	5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES	C/N=C/c1ncc(N2C(=O)C3(CCC3)N(c3ccc(OCC4(N)COC4)cc3)C2=S)cc1C(F)(F)F
InChI	InChI=1S/C24H24F3N5O3S/c1-29-11-19-18(24(25,26)27)9-16(10-30-19)31-20(33)23(7-2-8-23)32(21(31)36)15-3-5-17(6-4-15)35-14-22(28)12-34-13-22/h3-6,9-11H,2,7-8,12-14,28H2,1H3/b29-11+
InChIKey	JKOOEBMZFXXHLD-VPUKRXIYSA-N
XLogP	3.32
TPSA	93.28 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 130245936) is 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

What is the SMILES notation for 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The canonical SMILES for 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is C/N=C/c1ncc(N2C(=O)C3(CCC3)N(c3ccc(OCC4(N)COC4)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The InChIKey is JKOOEBMZFXXHLD-VPUKRXIYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c1-29-11-19-18(24(25,26)27)9-16(10-30-19)31-20(33)23(7-2-8-23)32(21(31)36)15-3-5-17(6-4-15)35-14-22(28)12-34-13-22/h3-6,9-11H,2,7-8,12-14,28H2,1H3/b29-11+.

What are the key properties of 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 519.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-aminooxetan-3-yl)methoxy]phenyl]-7-[6-(methyliminomethyl)-5-(trifluoromethyl)-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 130245936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).