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

C17H16IN5O3S — CID 25073974

IUPACN-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C17H16IN5O3S/c1-9(24)20-4-5-23-11-2-3-21-16(19)15(11)22-17(23)27-14-7-13-12(6-10(14)18)25-8-26-13/h2-3,6-7H,4-5,8H2,1H3,(H2,19,21)(H,20,24)
InChIKeyAMUGRWYBKUCQLO-UHFFFAOYSA-N
MW497.32 g/mol
LogP2.63
Rot. Bonds5

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

N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide (PubChem CID 25073974) has the molecular formula C17H16IN5O3S and a molecular weight of 497.32 g/mol. Its IUPAC name is N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide
PubChem CID25073974
Molecular FormulaC17H16IN5O3S
Molecular Weight497.32 g/mol
Exact Mass497.00
IUPAC NameN-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C17H16IN5O3S/c1-9(24)20-4-5-23-11-2-3-21-16(19)15(11)22-17(23)27-14-7-13-12(6-10(14)18)25-8-26-13/h2-3,6-7H,4-5,8H2,1H3,(H2,19,21)(H,20,24)
InChIKeyAMUGRWYBKUCQLO-UHFFFAOYSA-N
XLogP2.63
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide (CID 25073974) is N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide is CC(=O)NCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21.
What is the InChIKey of N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide?
The InChIKey is AMUGRWYBKUCQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5O3S/c1-9(24)20-4-5-23-11-2-3-21-16(19)15(11)22-17(23)27-14-7-13-12(6-10(14)18)25-8-26-13/h2-3,6-7H,4-5,8H2,1H3,(H2,19,21)(H,20,24).
What are the key properties of N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide?
N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide has a molecular weight of 497.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide is sourced from PubChem (CID 25073974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).