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

C19H21IN4O2S — CID 150702610

IUPACN-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCn1c(Sc2cc3c(cc2I)OCO3)nc2cnccc21
InChIInChI=1S/C19H21IN4O2S/c1-19(2,3)22-6-7-24-14-4-5-21-10-13(14)23-18(24)27-17-9-16-15(8-12(17)20)25-11-26-16/h4-5,8-10,22H,6-7,11H2,1-3H3
InChIKeyJMEWGFQZEYSKCO-UHFFFAOYSA-N
MW496.37 g/mol
LogP4.30
Rot. Bonds5

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

N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine (PubChem CID 150702610) has the molecular formula C19H21IN4O2S and a molecular weight of 496.37 g/mol. Its IUPAC name is N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine
PubChem CID150702610
Molecular FormulaC19H21IN4O2S
Molecular Weight496.37 g/mol
Exact Mass496.04
IUPAC NameN-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCn1c(Sc2cc3c(cc2I)OCO3)nc2cnccc21
InChIInChI=1S/C19H21IN4O2S/c1-19(2,3)22-6-7-24-14-4-5-21-10-13(14)23-18(24)27-17-9-16-15(8-12(17)20)25-11-26-16/h4-5,8-10,22H,6-7,11H2,1-3H3
InChIKeyJMEWGFQZEYSKCO-UHFFFAOYSA-N
XLogP4.30
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.30
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 N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine (CID 150702610) is N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine is CC(C)(C)NCCn1c(Sc2cc3c(cc2I)OCO3)nc2cnccc21.
What is the InChIKey of N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine?
The InChIKey is JMEWGFQZEYSKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN4O2S/c1-19(2,3)22-6-7-24-14-4-5-21-10-13(14)23-18(24)27-17-9-16-15(8-12(17)20)25-11-26-16/h4-5,8-10,22H,6-7,11H2,1-3H3.
What are the key properties of N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine?
N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine has a molecular weight of 496.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 150702610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).