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

C16H15IN4O2S — CID 130436777

IUPAC2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine
SMILESCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C16H15IN4O2S/c1-2-5-21-10-3-4-19-15(18)14(10)20-16(21)24-13-7-12-11(6-9(13)17)22-8-23-12/h3-4,6-7H,2,5,8H2,1H3,(H2,18,19)
InChIKeyROXDIFNVUGEUHV-UHFFFAOYSA-N
MW454.29 g/mol
LogP3.91
Rot. Bonds4

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

2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine (PubChem CID 130436777) has the molecular formula C16H15IN4O2S and a molecular weight of 454.29 g/mol. Its IUPAC name is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine
PubChem CID130436777
Molecular FormulaC16H15IN4O2S
Molecular Weight454.29 g/mol
Exact Mass454.00
IUPAC Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine
SMILESCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C16H15IN4O2S/c1-2-5-21-10-3-4-19-15(18)14(10)20-16(21)24-13-7-12-11(6-9(13)17)22-8-23-12/h3-4,6-7H,2,5,8H2,1H3,(H2,18,19)
InChIKeyROXDIFNVUGEUHV-UHFFFAOYSA-N
XLogP3.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-propylimidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine (CID 130436777) is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine is CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21.
What is the InChIKey of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine?
The InChIKey is ROXDIFNVUGEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4O2S/c1-2-5-21-10-3-4-19-15(18)14(10)20-16(21)24-13-7-12-11(6-9(13)17)22-8-23-12/h3-4,6-7H,2,5,8H2,1H3,(H2,18,19).
What are the key properties of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine?
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine has a molecular weight of 454.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 130436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).