2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate

C32H41N5O3S — CID 144948027

IUPAC2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CCN(C4CCC4)CC3)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C32H41N5O3S/c1-21(2)30(33)41-31(34)22-10-12-27(13-11-22)40-28-19-23(8-9-24(28)20-37-16-4-7-29(37)38)32(39)35-25-14-17-36(18-15-25)26-5-3-6-26/h8-13,19,21,25-26,33-34H,3-7,14-18,20H2,1-2H3,(H,35,39)/b33-30+,34-31-
InChIKeyABEKWQLOBBLODR-VJPAKDEPSA-N
MW575.78 g/mol
LogP6.04
Rot. Bonds9

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

2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (PubChem CID 144948027) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.

Molecular Properties

Compound Name2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
PubChem CID144948027
Molecular FormulaC32H41N5O3S
Molecular Weight575.78 g/mol
Exact Mass575.29
IUPAC Name2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CCN(C4CCC4)CC3)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C32H41N5O3S/c1-21(2)30(33)41-31(34)22-10-12-27(13-11-22)40-28-19-23(8-9-24(28)20-37-16-4-7-29(37)38)32(39)35-25-14-17-36(18-15-25)26-5-3-6-26/h8-13,19,21,25-26,33-34H,3-7,14-18,20H2,1-2H3,(H,35,39)/b33-30+,34-31-
InChIKeyABEKWQLOBBLODR-VJPAKDEPSA-N
XLogP6.04
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(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-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane
CID 144948019
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-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123212836
N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 118465430
N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 118454709
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-(1-cyclopentylpiperidin-4-yl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
CID 118465433
3-(4-chloro-3-fluorophenoxy)-4-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-phenylcyclobutyl)benzamide
CID 118465284
4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-3-quinolin-6-yloxybenzamide
CID 123683263

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The IUPAC name of 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (CID 144948027) is 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.
What is the SMILES notation for 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The canonical SMILES for 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CCN(C4CCC4)CC3)ccc2CN2CCCC2=O)cc1.
What is the InChIKey of 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The InChIKey is ABEKWQLOBBLODR-VJPAKDEPSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-21(2)30(33)41-31(34)22-10-12-27(13-11-22)40-28-19-23(8-9-24(28)20-37-16-4-7-29(37)38)32(39)35-25-14-17-36(18-15-25)26-5-3-6-26/h8-13,19,21,25-26,33-34H,3-7,14-18,20H2,1-2H3,(H,35,39)/b33-30+,34-31-.
What are the key properties of 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate has a molecular weight of 575.78 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is sourced from PubChem (CID 144948027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).