2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide

C32H32FN5O3S — CID 5080189

IUPAC2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide
SMILESCCCCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2c2cnn(Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H32FN5O3S/c1-2-3-17-41-28-15-13-26(14-16-28)35-30(39)18-29-31(40)37(21-23-7-5-4-6-8-23)32(42)38(29)27-19-34-36(22-27)20-24-9-11-25(33)12-10-24/h4-16,19,22,29H,2-3,17-18,20-21H2,1H3,(H,35,39)
InChIKeyNQAZIPZVZHTZMS-UHFFFAOYSA-N
MW585.70 g/mol
LogP5.78
Rot. Bonds12

About 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide

2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide (PubChem CID 5080189) has the molecular formula C32H32FN5O3S and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide
PubChem CID5080189
Molecular FormulaC32H32FN5O3S
Molecular Weight585.70 g/mol
Exact Mass585.22
IUPAC Name2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide
SMILESCCCCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2c2cnn(Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H32FN5O3S/c1-2-3-17-41-28-15-13-26(14-16-28)35-30(39)18-29-31(40)37(21-23-7-5-4-6-8-23)32(42)38(29)27-19-34-36(22-27)20-24-9-11-25(33)12-10-24/h4-16,19,22,29H,2-3,17-18,20-21H2,1H3,(H,35,39)
InChIKeyNQAZIPZVZHTZMS-UHFFFAOYSA-N
XLogP5.78
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide?
The IUPAC name of 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide (CID 5080189) is 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide?
The canonical SMILES for 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide is CCCCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2c2cnn(Cc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide?
The InChIKey is NQAZIPZVZHTZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3S/c1-2-3-17-41-28-15-13-26(14-16-28)35-30(39)18-29-31(40)37(21-23-7-5-4-6-8-23)32(42)38(29)27-19-34-36(22-27)20-24-9-11-25(33)12-10-24/h4-16,19,22,29H,2-3,17-18,20-21H2,1H3,(H,35,39).
What are the key properties of 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide?
2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide has a molecular weight of 585.70 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide is sourced from PubChem (CID 5080189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).