4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane

C24H20BrF5N4O2S2 — CID 176572882

IUPAC4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane
SMILESCSC.O=C1N(C(c2ccc(-c3ccc(F)cc3)cc2F)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(Br)s1
InChIInChI=1S/C22H14BrF5N4O2S.C2H6S/c23-19-30-29-16(35-19)10-31-20(34)32(18(33)21(31)7-8-21)17(22(26,27)28)14-6-3-12(9-15(14)25)11-1-4-13(24)5-2-11;1-3-2/h1-6,9,17H,7-8,10H2;1-2H3
InChIKeyZWJATHIQIKCKRY-UHFFFAOYSA-N
MW635.48 g/mol
LogP6.83
Rot. Bonds5

About 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane

4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane (PubChem CID 176572882) has the molecular formula C24H20BrF5N4O2S2 and a molecular weight of 635.48 g/mol. Its IUPAC name is 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane.

Molecular Properties

Compound Name4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane
PubChem CID176572882
Molecular FormulaC24H20BrF5N4O2S2
Molecular Weight635.48 g/mol
Exact Mass634.01
IUPAC Name4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane
SMILESCSC.O=C1N(C(c2ccc(-c3ccc(F)cc3)cc2F)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(Br)s1
InChIInChI=1S/C22H14BrF5N4O2S.C2H6S/c23-19-30-29-16(35-19)10-31-20(34)32(18(33)21(31)7-8-21)17(22(26,27)28)14-6-3-12(9-15(14)25)11-1-4-13(24)5-2-11;1-3-2/h1-6,9,17H,7-8,10H2;1-2H3
InChIKeyZWJATHIQIKCKRY-UHFFFAOYSA-N
XLogP6.83
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.48
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane?
The IUPAC name of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane (CID 176572882) is 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane.
What is the SMILES notation for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane?
The canonical SMILES for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane is CSC.O=C1N(C(c2ccc(-c3ccc(F)cc3)cc2F)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(Br)s1.
What is the InChIKey of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane?
The InChIKey is ZWJATHIQIKCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF5N4O2S.C2H6S/c23-19-30-29-16(35-19)10-31-20(34)32(18(33)21(31)7-8-21)17(22(26,27)28)14-6-3-12(9-15(14)25)11-1-4-13(24)5-2-11;1-3-2/h1-6,9,17H,7-8,10H2;1-2H3.
What are the key properties of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane?
4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane has a molecular weight of 635.48 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;methylsulfanylmethane is sourced from PubChem (CID 176572882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).