3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine

C21H20ClN5S — CID 126720370

IUPAC3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine
SMILESClc1cccc(Cn2c(-c3cccs3)nc3c(N4CCNCC4)ccnc32)c1
InChIInChI=1S/C21H20ClN5S/c22-16-4-1-3-15(13-16)14-27-20(18-5-2-12-28-18)25-19-17(6-7-24-21(19)27)26-10-8-23-9-11-26/h1-7,12-13,23H,8-11,14H2
InChIKeyYHMKJORXLRLPKK-UHFFFAOYSA-N
MW409.95 g/mol
LogP4.27
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine

3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine (PubChem CID 126720370) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine
PubChem CID126720370
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC Name3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine
SMILESClc1cccc(Cn2c(-c3cccs3)nc3c(N4CCNCC4)ccnc32)c1
InChIInChI=1S/C21H20ClN5S/c22-16-4-1-3-15(13-16)14-27-20(18-5-2-12-28-18)25-19-17(6-7-24-21(19)27)26-10-8-23-9-11-26/h1-7,12-13,23H,8-11,14H2
InChIKeyYHMKJORXLRLPKK-UHFFFAOYSA-N
XLogP4.27
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine (CID 126720370) is 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine is Clc1cccc(Cn2c(-c3cccs3)nc3c(N4CCNCC4)ccnc32)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine?
The InChIKey is YHMKJORXLRLPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S/c22-16-4-1-3-15(13-16)14-27-20(18-5-2-12-28-18)25-19-17(6-7-24-21(19)27)26-10-8-23-9-11-26/h1-7,12-13,23H,8-11,14H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine?
3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine has a molecular weight of 409.95 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 126720370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).