5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole

C21H30N6OS — CID 19911574

IUPAC5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCCOCCn1c(CN2CCN(CCc3scnc3C)CC2)nc2cccnc21
InChIInChI=1S/C21H30N6OS/c1-3-28-14-13-27-20(24-18-5-4-7-22-21(18)27)15-26-11-9-25(10-12-26)8-6-19-17(2)23-16-29-19/h4-5,7,16H,3,6,8-15H2,1-2H3
InChIKeyBKIYCZUNHJUEJL-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.59
Rot. Bonds9

About 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole

5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole (PubChem CID 19911574) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole
PubChem CID19911574
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCCOCCn1c(CN2CCN(CCc3scnc3C)CC2)nc2cccnc21
InChIInChI=1S/C21H30N6OS/c1-3-28-14-13-27-20(24-18-5-4-7-22-21(18)27)15-26-11-9-25(10-12-26)8-6-19-17(2)23-16-29-19/h4-5,7,16H,3,6,8-15H2,1-2H3
InChIKeyBKIYCZUNHJUEJL-UHFFFAOYSA-N
XLogP2.59
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole (CID 19911574) is 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole is CCOCCn1c(CN2CCN(CCc3scnc3C)CC2)nc2cccnc21.
What is the InChIKey of 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole?
The InChIKey is BKIYCZUNHJUEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-3-28-14-13-27-20(24-18-5-4-7-22-21(18)27)15-26-11-9-25(10-12-26)8-6-19-17(2)23-16-29-19/h4-5,7,16H,3,6,8-15H2,1-2H3.
What are the key properties of 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole?
5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole has a molecular weight of 414.58 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 19911574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).