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

C17H19IN4O4S — CID 25159687

IUPAC5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESCCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1NC(C)=O
InChIInChI=1S/C17H19IN4O4S/c1-3-4-5-22-16(20-9(2)23)14(15(19)24)21-17(22)27-13-7-12-11(6-10(13)18)25-8-26-12/h6-7H,3-5,8H2,1-2H3,(H2,19,24)(H,20,23)
InChIKeyOLHKZFBBBPYSSN-UHFFFAOYSA-N
MW502.33 g/mol
LogP3.22
Rot. Bonds7

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

5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide (PubChem CID 25159687) has the molecular formula C17H19IN4O4S and a molecular weight of 502.33 g/mol. Its IUPAC name is 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
PubChem CID25159687
Molecular FormulaC17H19IN4O4S
Molecular Weight502.33 g/mol
Exact Mass502.02
IUPAC Name5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESCCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1NC(C)=O
InChIInChI=1S/C17H19IN4O4S/c1-3-4-5-22-16(20-9(2)23)14(15(19)24)21-17(22)27-13-7-12-11(6-10(13)18)25-8-26-12/h6-7H,3-5,8H2,1-2H3,(H2,19,24)(H,20,23)
InChIKeyOLHKZFBBBPYSSN-UHFFFAOYSA-N
XLogP3.22
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 53.22
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 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The IUPAC name of 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide (CID 25159687) is 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The canonical SMILES for 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide is CCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1NC(C)=O.
What is the InChIKey of 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The InChIKey is OLHKZFBBBPYSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4O4S/c1-3-4-5-22-16(20-9(2)23)14(15(19)24)21-17(22)27-13-7-12-11(6-10(13)18)25-8-26-12/h6-7H,3-5,8H2,1-2H3,(H2,19,24)(H,20,23).
What are the key properties of 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide has a molecular weight of 502.33 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide is sourced from PubChem (CID 25159687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).