5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H20N4O3S — CID 10644445

IUPAC5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(CCCOc2ccc(CC3SC(=O)NC3=O)cc2)nc2cccnc21
InChIInChI=1S/C20H20N4O3S/c1-24-17(22-15-4-2-10-21-18(15)24)5-3-11-27-14-8-6-13(7-9-14)12-16-19(25)23-20(26)28-16/h2,4,6-10,16H,3,5,11-12H2,1H3,(H,23,25,26)
InChIKeyDHOKAIALBTYPLM-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.87
Rot. Bonds7

About 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10644445) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10644445
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(CCCOc2ccc(CC3SC(=O)NC3=O)cc2)nc2cccnc21
InChIInChI=1S/C20H20N4O3S/c1-24-17(22-15-4-2-10-21-18(15)24)5-3-11-27-14-8-6-13(7-9-14)12-16-19(25)23-20(26)28-16/h2,4,6-10,16H,3,5,11-12H2,1H3,(H,23,25,26)
InChIKeyDHOKAIALBTYPLM-UHFFFAOYSA-N
XLogP2.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10644445) is 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cn1c(CCCOc2ccc(CC3SC(=O)NC3=O)cc2)nc2cccnc21.
What is the InChIKey of 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DHOKAIALBTYPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-17(22-15-4-2-10-21-18(15)24)5-3-11-27-14-8-6-13(7-9-14)12-16-19(25)23-20(26)28-16/h2,4,6-10,16H,3,5,11-12H2,1H3,(H,23,25,26).
What are the key properties of 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 396.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10644445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).