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

C19H20N4O3S — CID 2936303

IUPACN-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccncc2)cc1
InChIInChI=1S/C19H20N4O3S/c1-22-18(25)16(23(19(22)27)12-13-7-9-20-10-8-13)11-17(24)21-14-3-5-15(26-2)6-4-14/h3-10,16H,11-12H2,1-2H3,(H,21,24)
InChIKeyHQQBMWPZHQYSGK-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.05
Rot. Bonds6

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

N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 2936303) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID2936303
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccncc2)cc1
InChIInChI=1S/C19H20N4O3S/c1-22-18(25)16(23(19(22)27)12-13-7-9-20-10-8-13)11-17(24)21-14-3-5-15(26-2)6-4-14/h3-10,16H,11-12H2,1-2H3,(H,21,24)
InChIKeyHQQBMWPZHQYSGK-UHFFFAOYSA-N
XLogP2.05
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.05
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-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 2936303) is N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccncc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is HQQBMWPZHQYSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-22-18(25)16(23(19(22)27)12-13-7-9-20-10-8-13)11-17(24)21-14-3-5-15(26-2)6-4-14/h3-10,16H,11-12H2,1-2H3,(H,21,24).
What are the key properties of N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 2936303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).