N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide

C20H20N4O5S — CID 4263717

IUPACN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(N)=O)cc1
InChIInChI=1S/C20H20N4O5S/c1-28-14-7-3-12(4-8-14)18(26)22-24-16(11-17(21)25)19(27)23(20(24)30)13-5-9-15(29-2)10-6-13/h3-10,16H,11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyORBPCFPMMVNBFL-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.23
Rot. Bonds7

About N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide

N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide (PubChem CID 4263717) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
PubChem CID4263717
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC NameN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(N)=O)cc1
InChIInChI=1S/C20H20N4O5S/c1-28-14-7-3-12(4-8-14)18(26)22-24-16(11-17(21)25)19(27)23(20(24)30)13-5-9-15(29-2)10-6-13/h3-10,16H,11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyORBPCFPMMVNBFL-UHFFFAOYSA-N
XLogP1.23
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide (CID 4263717) is N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(N)=O)cc1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?
The InChIKey is ORBPCFPMMVNBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-28-14-7-3-12(4-8-14)18(26)22-24-16(11-17(21)25)19(27)23(20(24)30)13-5-9-15(29-2)10-6-13/h3-10,16H,11H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?
N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide has a molecular weight of 428.47 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 4263717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).