2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine

C18H19IN4O3S — CID 25073666

IUPAC2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)OCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C18H19IN4O3S/c1-10(2)24-6-5-23-12-3-4-21-17(20)16(12)22-18(23)27-15-8-14-13(7-11(15)19)25-9-26-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,20,21)
InChIKeyLLOJOPCCWIFLJT-UHFFFAOYSA-N
MW498.35 g/mol
LogP3.92
Rot. Bonds6

About 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine

2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine (PubChem CID 25073666) has the molecular formula C18H19IN4O3S and a molecular weight of 498.35 g/mol. Its IUPAC name is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
PubChem CID25073666
Molecular FormulaC18H19IN4O3S
Molecular Weight498.35 g/mol
Exact Mass498.02
IUPAC Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)OCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C18H19IN4O3S/c1-10(2)24-6-5-23-12-3-4-21-17(20)16(12)22-18(23)27-15-8-14-13(7-11(15)19)25-9-26-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,20,21)
InChIKeyLLOJOPCCWIFLJT-UHFFFAOYSA-N
XLogP3.92
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine (CID 25073666) is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine is CC(C)OCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21.
What is the InChIKey of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine?
The InChIKey is LLOJOPCCWIFLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN4O3S/c1-10(2)24-6-5-23-12-3-4-21-17(20)16(12)22-18(23)27-15-8-14-13(7-11(15)19)25-9-26-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,20,21).
What are the key properties of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine?
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine has a molecular weight of 498.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25073666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).