3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol

C14H21N3O3S — CID 79671023

IUPAC3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol
SMILESCOCCNCc1c(SCC(O)CO)nc2ccccn12
InChIInChI=1S/C14H21N3O3S/c1-20-7-5-15-8-12-14(21-10-11(19)9-18)16-13-4-2-3-6-17(12)13/h2-4,6,11,15,18-19H,5,7-10H2,1H3
InChIKeyYKRWPLLZPUDKDL-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.52
Rot. Bonds9

About 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol

3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol (PubChem CID 79671023) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol
PubChem CID79671023
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol
SMILESCOCCNCc1c(SCC(O)CO)nc2ccccn12
InChIInChI=1S/C14H21N3O3S/c1-20-7-5-15-8-12-14(21-10-11(19)9-18)16-13-4-2-3-6-17(12)13/h2-4,6,11,15,18-19H,5,7-10H2,1H3
InChIKeyYKRWPLLZPUDKDL-UHFFFAOYSA-N
XLogP0.52
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol (CID 79671023) is 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol is COCCNCc1c(SCC(O)CO)nc2ccccn12.
What is the InChIKey of 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol?
The InChIKey is YKRWPLLZPUDKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-20-7-5-15-8-12-14(21-10-11(19)9-18)16-13-4-2-3-6-17(12)13/h2-4,6,11,15,18-19H,5,7-10H2,1H3.
What are the key properties of 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol?
3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol has a molecular weight of 311.41 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methoxyethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).