N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide

C21H26N2O3S — CID 110562811

IUPACN-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O3S/c1-13(2)27-19-18(15-9-11-16(12-10-15)22-14(3)24)20(25)23(21(19)26)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,22,24)
InChIKeyYSALFSSAGVQLDF-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.20
Rot. Bonds5

About N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide

N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide (PubChem CID 110562811) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
PubChem CID110562811
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O3S/c1-13(2)27-19-18(15-9-11-16(12-10-15)22-14(3)24)20(25)23(21(19)26)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,22,24)
InChIKeyYSALFSSAGVQLDF-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572667
1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572712
1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559665
1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559627
N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562838
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
N-[4-[1-cyclohexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562799
N-[4-(1-cyclohexyl-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110562792
N-[4-[1-cyclooctyl-4-(2,6-dimethylmorpholin-4-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562847
N-[4-[1-cycloheptyl-4-(N-methylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562833
N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562848
N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide (CID 110562811) is N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide?
The InChIKey is YSALFSSAGVQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-13(2)27-19-18(15-9-11-16(12-10-15)22-14(3)24)20(25)23(21(19)26)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,22,24).
What are the key properties of N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide?
N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide is sourced from PubChem (CID 110562811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).