N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide

C18H18IN5O3S — CID 25073976

IUPACN-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C18H18IN5O3S/c1-10(25)21-4-2-6-24-12-3-5-22-17(20)16(12)23-18(24)28-15-8-14-13(7-11(15)19)26-9-27-14/h3,5,7-8H,2,4,6,9H2,1H3,(H2,20,22)(H,21,25)
InChIKeyGHLJUSMPJIZEPJ-UHFFFAOYSA-N
MW511.35 g/mol
LogP3.02
Rot. Bonds6

About N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide

N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide (PubChem CID 25073976) has the molecular formula C18H18IN5O3S and a molecular weight of 511.35 g/mol. Its IUPAC name is N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide
PubChem CID25073976
Molecular FormulaC18H18IN5O3S
Molecular Weight511.35 g/mol
Exact Mass511.02
IUPAC NameN-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C18H18IN5O3S/c1-10(25)21-4-2-6-24-12-3-5-22-17(20)16(12)23-18(24)28-15-8-14-13(7-11(15)19)26-9-27-14/h3,5,7-8H,2,4,6,9H2,1H3,(H2,20,22)(H,21,25)
InChIKeyGHLJUSMPJIZEPJ-UHFFFAOYSA-N
XLogP3.02
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
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 N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide (CID 25073976) is N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide is CC(=O)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21.
What is the InChIKey of N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide?
The InChIKey is GHLJUSMPJIZEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O3S/c1-10(25)21-4-2-6-24-12-3-5-22-17(20)16(12)23-18(24)28-15-8-14-13(7-11(15)19)26-9-27-14/h3,5,7-8H,2,4,6,9H2,1H3,(H2,20,22)(H,21,25).
What are the key properties of N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide?
N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide has a molecular weight of 511.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide is sourced from PubChem (CID 25073976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).