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

C19H20IN5O3S — CID 25074285

IUPACN-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C19H20IN5O3S/c1-11(26)22-5-2-3-7-25-13-4-6-23-18(21)17(13)24-19(25)29-16-9-15-14(8-12(16)20)27-10-28-15/h4,6,8-9H,2-3,5,7,10H2,1H3,(H2,21,23)(H,22,26)
InChIKeyCPDXFUQIWANEJJ-UHFFFAOYSA-N
MW525.37 g/mol
LogP3.41
Rot. Bonds7

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

N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide (PubChem CID 25074285) has the molecular formula C19H20IN5O3S and a molecular weight of 525.37 g/mol. Its IUPAC name is N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide
PubChem CID25074285
Molecular FormulaC19H20IN5O3S
Molecular Weight525.37 g/mol
Exact Mass525.03
IUPAC NameN-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C19H20IN5O3S/c1-11(26)22-5-2-3-7-25-13-4-6-23-18(21)17(13)24-19(25)29-16-9-15-14(8-12(16)20)27-10-28-15/h4,6,8-9H,2-3,5,7,10H2,1H3,(H2,21,23)(H,22,26)
InChIKeyCPDXFUQIWANEJJ-UHFFFAOYSA-N
XLogP3.41
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 53.41
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-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide?
The IUPAC name of N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide (CID 25074285) is N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide?
The canonical SMILES for N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide is CC(=O)NCCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21.
What is the InChIKey of N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide?
The InChIKey is CPDXFUQIWANEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN5O3S/c1-11(26)22-5-2-3-7-25-13-4-6-23-18(21)17(13)24-19(25)29-16-9-15-14(8-12(16)20)27-10-28-15/h4,6,8-9H,2-3,5,7,10H2,1H3,(H2,21,23)(H,22,26).
What are the key properties of N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide?
N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide has a molecular weight of 525.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]butyl]acetamide is sourced from PubChem (CID 25074285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).