3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one

C26H28FN5O3S — CID 161114640

IUPAC3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCC(=O)N4CCOCC4)nc3)C2=S)c(F)c1C
InChIInChI=1S/C26H28FN5O3S/c1-17-20(28-4)10-11-21(23(17)27)31-24(34)26(2,3)32(25(31)36)19-9-8-18(29-16-19)6-5-7-22(33)30-12-14-35-15-13-30/h8-11,16H,5-7,12-15H2,1-3H3
InChIKeyUTHIUNQBMKIUDL-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.18
Rot. Bonds6

About 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one

3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 161114640) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID161114640
Molecular FormulaC26H28FN5O3S
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Name3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCC(=O)N4CCOCC4)nc3)C2=S)c(F)c1C
InChIInChI=1S/C26H28FN5O3S/c1-17-20(28-4)10-11-21(23(17)27)31-24(34)26(2,3)32(25(31)36)19-9-8-18(29-16-19)6-5-7-22(33)30-12-14-35-15-13-30/h8-11,16H,5-7,12-15H2,1-3H3
InChIKeyUTHIUNQBMKIUDL-UHFFFAOYSA-N
XLogP4.18
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one (CID 161114640) is 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCC(=O)N4CCOCC4)nc3)C2=S)c(F)c1C.
What is the InChIKey of 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UTHIUNQBMKIUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-17-20(28-4)10-11-21(23(17)27)31-24(34)26(2,3)32(25(31)36)19-9-8-18(29-16-19)6-5-7-22(33)30-12-14-35-15-13-30/h8-11,16H,5-7,12-15H2,1-3H3.
What are the key properties of 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one?
3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 509.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[6-(4-morpholin-4-yl-4-oxobutyl)-3-pyridinyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 161114640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).