2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate

C25H28F2N4O3S — CID 144948170

IUPAC2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NCC(F)F)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C25H28F2N4O3S/c1-15(2)23(28)35-24(29)16-7-9-19(10-8-16)34-20-12-17(25(33)30-13-21(26)27)5-6-18(20)14-31-11-3-4-22(31)32/h5-10,12,15,21,28-29H,3-4,11,13-14H2,1-2H3,(H,30,33)/b28-23+,29-24-
InChIKeyXZLTTWOELRKBAI-ABHBNJMISA-N
MW502.59 g/mol
LogP5.29
Rot. Bonds9

About 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate

2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (PubChem CID 144948170) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.

Molecular Properties

Compound Name2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
PubChem CID144948170
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NCC(F)F)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C25H28F2N4O3S/c1-15(2)23(28)35-24(29)16-7-9-19(10-8-16)34-20-12-17(25(33)30-13-21(26)27)5-6-18(20)14-31-11-3-4-22(31)32/h5-10,12,15,21,28-29H,3-4,11,13-14H2,1-2H3,(H,30,33)/b28-23+,29-24-
InChIKeyXZLTTWOELRKBAI-ABHBNJMISA-N
XLogP5.29
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144948027
2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144947903
ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144948148
N-(3-amino-4,4-difluorobutyl)-3-(4-cyanophenoxy)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 144948054
3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454102
3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123212836
3-[4-(5-methylpyrazin-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 144948040
N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 118465401
3-[4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)phenoxy]-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123634899
methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 144948264
3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-N-(1-methylpyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123598029
3-(4-chloro-3-fluorophenoxy)-4-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-phenylcyclobutyl)benzamide
CID 118465284

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The IUPAC name of 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (CID 144948170) is 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.
What is the SMILES notation for 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The canonical SMILES for 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NCC(F)F)ccc2CN2CCCC2=O)cc1.
What is the InChIKey of 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The InChIKey is XZLTTWOELRKBAI-ABHBNJMISA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-15(2)23(28)35-24(29)16-7-9-19(10-8-16)34-20-12-17(25(33)30-13-21(26)27)5-6-18(20)14-31-11-3-4-22(31)32/h5-10,12,15,21,28-29H,3-4,11,13-14H2,1-2H3,(H,30,33)/b28-23+,29-24-.
What are the key properties of 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate has a molecular weight of 502.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is sourced from PubChem (CID 144948170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).