3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

C23H25FN4O2S — CID 24544205

IUPAC3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C23H25FN4O2S/c1-30-19-10-4-16(5-11-19)20(27-12-2-3-13-27)14-25-22(29)21-15-26-23(31)28(21)18-8-6-17(24)7-9-18/h4-11,15,20H,2-3,12-14H2,1H3,(H,25,29)(H,26,31)
InChIKeyARWDLCVLUORAOT-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.25
Rot. Bonds7

About 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24544205) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24544205
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C23H25FN4O2S/c1-30-19-10-4-16(5-11-19)20(27-12-2-3-13-27)14-25-22(29)21-15-26-23(31)28(21)18-8-6-17(24)7-9-18/h4-11,15,20H,2-3,12-14H2,1H3,(H,25,29)(H,26,31)
InChIKeyARWDLCVLUORAOT-UHFFFAOYSA-N
XLogP4.25
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014584
5-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-1H-indole-2-carboxamide
CID 39982579
3-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 2521454
1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 43016379
(2R)-2-(4-fluorophenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 31140460
4-acetyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1H-pyrrole-2-carboxamide
CID 24544227
4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide
CID 94499009
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 30630679
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110623858
3-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17427502
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24544205) is 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is COc1ccc(C(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)N2CCCC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is ARWDLCVLUORAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-30-19-10-4-16(5-11-19)20(27-12-2-3-13-27)14-25-22(29)21-15-26-23(31)28(21)18-8-6-17(24)7-9-18/h4-11,15,20H,2-3,12-14H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24544205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).