4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde

C21H24IN5O2S — CID 88901824

IUPAC4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde
SMILESCOc1ccc(I)c(Sc2nc3c(N)nccc3n2CCC2CCN(C=O)CC2)c1
InChIInChI=1S/C21H24IN5O2S/c1-29-15-2-3-16(22)18(12-15)30-21-25-19-17(4-8-24-20(19)23)27(21)11-7-14-5-9-26(13-28)10-6-14/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,23,24)
InChIKeySHISEDXACBUNNT-UHFFFAOYSA-N
MW537.43 g/mol
LogP4.04
Rot. Bonds7

About 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 88901824) has the molecular formula C21H24IN5O2S and a molecular weight of 537.43 g/mol. Its IUPAC name is 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde
PubChem CID88901824
Molecular FormulaC21H24IN5O2S
Molecular Weight537.43 g/mol
Exact Mass537.07
IUPAC Name4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde
SMILESCOc1ccc(I)c(Sc2nc3c(N)nccc3n2CCC2CCN(C=O)CC2)c1
InChIInChI=1S/C21H24IN5O2S/c1-29-15-2-3-16(22)18(12-15)30-21-25-19-17(4-8-24-20(19)23)27(21)11-7-14-5-9-26(13-28)10-6-14/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,23,24)
InChIKeySHISEDXACBUNNT-UHFFFAOYSA-N
XLogP4.04
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde (CID 88901824) is 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde is COc1ccc(I)c(Sc2nc3c(N)nccc3n2CCC2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?
The InChIKey is SHISEDXACBUNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN5O2S/c1-29-15-2-3-16(22)18(12-15)30-21-25-19-17(4-8-24-20(19)23)27(21)11-7-14-5-9-26(13-28)10-6-14/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,23,24).
What are the key properties of 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?
4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 537.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 88901824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).