N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide

C25H26N2O4S — CID 22782564

IUPACN-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)C4CCCCC4)cc3)C2=O)cc1
InChIInChI=1S/C25H26N2O4S/c1-16(28)17-7-11-20(12-8-17)27-23(29)15-22(25(27)31)32-21-13-9-19(10-14-21)26-24(30)18-5-3-2-4-6-18/h7-14,18,22H,2-6,15H2,1H3,(H,26,30)
InChIKeyQIHIMTMUMFRUJA-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.83
Rot. Bonds6

About N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 22782564) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID22782564
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)C4CCCCC4)cc3)C2=O)cc1
InChIInChI=1S/C25H26N2O4S/c1-16(28)17-7-11-20(12-8-17)27-23(29)15-22(25(27)31)32-21-13-9-19(10-14-21)26-24(30)18-5-3-2-4-6-18/h7-14,18,22H,2-6,15H2,1H3,(H,26,30)
InChIKeyQIHIMTMUMFRUJA-UHFFFAOYSA-N
XLogP4.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 99129839
N-[4-(4-acetylanilino)phenyl]cyclohexanecarboxamide
CID 112988197
N-(4-acetylphenyl)cyclobutanecarboxamide
CID 877885
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23099559
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23095222
N-(4-acetylphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 8712800
(1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 99122422
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
(3S)-N-(4-acetylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 802193
N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172353

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 22782564) is N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide is CC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)C4CCCCC4)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is QIHIMTMUMFRUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16(28)17-7-11-20(12-8-17)27-23(29)15-22(25(27)31)32-21-13-9-19(10-14-21)26-24(30)18-5-3-2-4-6-18/h7-14,18,22H,2-6,15H2,1H3,(H,26,30).
What are the key properties of N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide?
N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 22782564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).