4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide

C26H32FN3OS2 — CID 142071674

IUPAC4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide
SMILESCSC/C=C(/NC(=O)c1ccc(/C=C/C2CC(S)CN2N)cc1-c1ccc(F)cc1)C(C)C
InChIInChI=1S/C26H32FN3OS2/c1-17(2)25(12-13-33-3)29-26(31)23-11-5-18(4-10-21-15-22(32)16-30(21)28)14-24(23)19-6-8-20(27)9-7-19/h4-12,14,17,21-22,32H,13,15-16,28H2,1-3H3,(H,29,31)/b10-4+,25-12+
InChIKeyOMPYYXWPGMBFSW-PANDUBDISA-N
MW485.69 g/mol
LogP5.39
Rot. Bonds8

About 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide

4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide (PubChem CID 142071674) has the molecular formula C26H32FN3OS2 and a molecular weight of 485.69 g/mol. Its IUPAC name is 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide
PubChem CID142071674
Molecular FormulaC26H32FN3OS2
Molecular Weight485.69 g/mol
Exact Mass485.20
IUPAC Name4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide
SMILESCSC/C=C(/NC(=O)c1ccc(/C=C/C2CC(S)CN2N)cc1-c1ccc(F)cc1)C(C)C
InChIInChI=1S/C26H32FN3OS2/c1-17(2)25(12-13-33-3)29-26(31)23-11-5-18(4-10-21-15-22(32)16-30(21)28)14-24(23)19-6-8-20(27)9-7-19/h4-12,14,17,21-22,32H,13,15-16,28H2,1-3H3,(H,29,31)/b10-4+,25-12+
InChIKeyOMPYYXWPGMBFSW-PANDUBDISA-N
XLogP5.39
TPSA58.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636008
3-(difluoromethyl)-N-[1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636111
3-(difluoromethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636112
3-(difluoromethyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636113
7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one
CID 146018269
N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide
CID 11188345
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide
CID 20777449
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide
CID 58697169
2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide
CID 58697174
3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one
CID 71736448
3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]-4-propan-2-ylbenzamide
CID 88000569
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[2-methyl-4-(methylsulfanylmethyl)-1,5-dihydropyrazol-3-yl]-3H-isoindol-1-one
CID 89509410

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide?
The IUPAC name of 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide (CID 142071674) is 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide.
What is the SMILES notation for 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide?
The canonical SMILES for 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide is CSC/C=C(/NC(=O)c1ccc(/C=C/C2CC(S)CN2N)cc1-c1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide?
The InChIKey is OMPYYXWPGMBFSW-PANDUBDISA-N. The full InChI is InChI=1S/C26H32FN3OS2/c1-17(2)25(12-13-33-3)29-26(31)23-11-5-18(4-10-21-15-22(32)16-30(21)28)14-24(23)19-6-8-20(27)9-7-19/h4-12,14,17,21-22,32H,13,15-16,28H2,1-3H3,(H,29,31)/b10-4+,25-12+.
What are the key properties of 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide?
4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide has a molecular weight of 485.69 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide is sourced from PubChem (CID 142071674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).