2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide

C20H19IN4O3S — CID 25159953

IUPAC2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide
SMILESCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1NCCc1ccccc1
InChIInChI=1S/C20H19IN4O3S/c1-25-19(23-8-7-12-5-3-2-4-6-12)17(18(22)26)24-20(25)29-16-10-15-14(9-13(16)21)27-11-28-15/h2-6,9-10,23H,7-8,11H2,1H3,(H2,22,26)
InChIKeyWVGGLJKVICIXMP-UHFFFAOYSA-N
MW522.37 g/mol
LogP3.66
Rot. Bonds7

About 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide

2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide (PubChem CID 25159953) has the molecular formula C20H19IN4O3S and a molecular weight of 522.37 g/mol. Its IUPAC name is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide
PubChem CID25159953
Molecular FormulaC20H19IN4O3S
Molecular Weight522.37 g/mol
Exact Mass522.02
IUPAC Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide
SMILESCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1NCCc1ccccc1
InChIInChI=1S/C20H19IN4O3S/c1-25-19(23-8-7-12-5-3-2-4-6-12)17(18(22)26)24-20(25)29-16-10-15-14(9-13(16)21)27-11-28-15/h2-6,9-10,23H,7-8,11H2,1H3,(H2,22,26)
InChIKeyWVGGLJKVICIXMP-UHFFFAOYSA-N
XLogP3.66
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide?
The IUPAC name of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide (CID 25159953) is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide.
What is the SMILES notation for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide?
The canonical SMILES for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide is Cn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1NCCc1ccccc1.
What is the InChIKey of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide?
The InChIKey is WVGGLJKVICIXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN4O3S/c1-25-19(23-8-7-12-5-3-2-4-6-12)17(18(22)26)24-20(25)29-16-10-15-14(9-13(16)21)27-11-28-15/h2-6,9-10,23H,7-8,11H2,1H3,(H2,22,26).
What are the key properties of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide?
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide has a molecular weight of 522.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-methyl-5-(2-phenylethylamino)imidazole-4-carboxamide is sourced from PubChem (CID 25159953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).