N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

C26H26N4O3S — CID 2961803

IUPACN-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-22-11-9-21(10-12-22)28-24(31)16-23-25(32)29(15-13-19-6-3-2-4-7-19)26(34)30(23)18-20-8-5-14-27-17-20/h2-12,14,17,23H,13,15-16,18H2,1H3,(H,28,31)
InChIKeyQLZQDKMKLRKCNQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.66
Rot. Bonds9

About N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 2961803) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID2961803
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-22-11-9-21(10-12-22)28-24(31)16-23-25(32)29(15-13-19-6-3-2-4-7-19)26(34)30(23)18-20-8-5-14-27-17-20/h2-12,14,17,23H,13,15-16,18H2,1H3,(H,28,31)
InChIKeyQLZQDKMKLRKCNQ-UHFFFAOYSA-N
XLogP3.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 2961803) is N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)C(=S)N2Cc2cccnc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is QLZQDKMKLRKCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-33-22-11-9-21(10-12-22)28-24(31)16-23-25(32)29(15-13-19-6-3-2-4-7-19)26(34)30(23)18-20-8-5-14-27-17-20/h2-12,14,17,23H,13,15-16,18H2,1H3,(H,28,31).
What are the key properties of N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 2961803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).