2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C29H32F3N5O4S — CID 3902883

IUPAC2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C29H32F3N5O4S/c1-4-16-41-23-10-6-20(7-11-23)33-26(38)18-24-27(39)37(21-8-12-22(40-3)13-9-21)28(42)35(24)14-5-15-36-19(2)17-25(34-36)29(30,31)32/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,33,38)
InChIKeyXSZMCBCIKUQCOH-UHFFFAOYSA-N
MW603.67 g/mol
LogP5.43
Rot. Bonds12

About 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 3902883) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
PubChem CID3902883
Molecular FormulaC29H32F3N5O4S
Molecular Weight603.67 g/mol
Exact Mass603.21
IUPAC Name2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C29H32F3N5O4S/c1-4-16-41-23-10-6-20(7-11-23)33-26(38)18-24-27(39)37(21-8-12-22(40-3)13-9-21)28(42)35(24)14-5-15-36-19(2)17-25(34-36)29(30,31)32/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,33,38)
InChIKeyXSZMCBCIKUQCOH-UHFFFAOYSA-N
XLogP5.43
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 3902883) is 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The InChIKey is XSZMCBCIKUQCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-4-16-41-23-10-6-20(7-11-23)33-26(38)18-24-27(39)37(21-8-12-22(40-3)13-9-21)28(42)35(24)14-5-15-36-19(2)17-25(34-36)29(30,31)32/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,33,38).
What are the key properties of 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 603.67 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 3902883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).