2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate

C30H37N5O4S — CID 144947903

IUPAC2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NC(=C)C3CN(C)CCO3)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C30H37N5O4S/c1-19(2)28(31)40-29(32)21-9-11-24(12-10-21)39-25-16-22(7-8-23(25)17-35-13-5-6-27(35)36)30(37)33-20(3)26-18-34(4)14-15-38-26/h7-12,16,19,26,31-32H,3,5-6,13-15,17-18H2,1-2,4H3,(H,33,37)/b31-28+,32-29-
InChIKeyZSLIDRNPRUDDLU-HBZRKHQJSA-N
MW563.72 g/mol
LogP4.87
Rot. Bonds9

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

2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (PubChem CID 144947903) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.

Molecular Properties

Compound Name2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
PubChem CID144947903
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NC(=C)C3CN(C)CCO3)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C30H37N5O4S/c1-19(2)28(31)40-29(32)21-9-11-24(12-10-21)39-25-16-22(7-8-23(25)17-35-13-5-6-27(35)36)30(37)33-20(3)26-18-34(4)14-15-38-26/h7-12,16,19,26,31-32H,3,5-6,13-15,17-18H2,1-2,4H3,(H,33,37)/b31-28+,32-29-
InChIKeyZSLIDRNPRUDDLU-HBZRKHQJSA-N
XLogP4.87
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144948170
2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144948027
ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144948148
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
N-(3-amino-4,4-difluorobutyl)-3-(4-cyanophenoxy)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 144948054
3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123212836
ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate
CID 144948201
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
N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 118465430
3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454102
3-[4-(5-methylpyrazin-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 144948040
3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid
CID 138029125

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The IUPAC name of 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (CID 144947903) is 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.
What is the SMILES notation for 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The canonical SMILES for 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NC(=C)C3CN(C)CCO3)ccc2CN2CCCC2=O)cc1.
What is the InChIKey of 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The InChIKey is ZSLIDRNPRUDDLU-HBZRKHQJSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-19(2)28(31)40-29(32)21-9-11-24(12-10-21)39-25-16-22(7-8-23(25)17-35-13-5-6-27(35)36)30(37)33-20(3)26-18-34(4)14-15-38-26/h7-12,16,19,26,31-32H,3,5-6,13-15,17-18H2,1-2,4H3,(H,33,37)/b31-28+,32-29-.
What are the key properties of 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate has a molecular weight of 563.72 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanimidoyl 4-[5-[1-(4-methylmorpholin-2-yl)ethenylcarbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is sourced from PubChem (CID 144947903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).