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

C16H20IN5O3S — CID 25159688

IUPAC5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESNCCCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C16H20IN5O3S/c17-9-6-10-11(25-8-24-10)7-12(9)26-16-21-13(15(20)23)14(19)22(16)5-3-1-2-4-18/h6-7H,1-5,8,18-19H2,(H2,20,23)
InChIKeyIEXBIOWHKPADEA-UHFFFAOYSA-N
MW489.34 g/mol
LogP2.18
Rot. Bonds8

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

5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide (PubChem CID 25159688) has the molecular formula C16H20IN5O3S and a molecular weight of 489.34 g/mol. Its IUPAC name is 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
PubChem CID25159688
Molecular FormulaC16H20IN5O3S
Molecular Weight489.34 g/mol
Exact Mass489.03
IUPAC Name5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESNCCCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C16H20IN5O3S/c17-9-6-10-11(25-8-24-10)7-12(9)26-16-21-13(15(20)23)14(19)22(16)5-3-1-2-4-18/h6-7H,1-5,8,18-19H2,(H2,20,23)
InChIKeyIEXBIOWHKPADEA-UHFFFAOYSA-N
XLogP2.18
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide (CID 25159688) is 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide is NCCCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The InChIKey is IEXBIOWHKPADEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN5O3S/c17-9-6-10-11(25-8-24-10)7-12(9)26-16-21-13(15(20)23)14(19)22(16)5-3-1-2-4-18/h6-7H,1-5,8,18-19H2,(H2,20,23).
What are the key properties of 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide has a molecular weight of 489.34 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-aminopentyl)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide is sourced from PubChem (CID 25159688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).