2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine

C23H23ClN4S — CID 90312529

IUPAC2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine
SMILESClc1ccc(-c2nc3ccc(-c4cccs4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C23H23ClN4S/c24-19-7-4-17(5-8-19)23-20(16-27-12-2-10-25-11-13-27)28-15-18(6-9-22(28)26-23)21-3-1-14-29-21/h1,3-9,14-15,25H,2,10-13,16H2
InChIKeyQGCVMXMIFQGOHL-UHFFFAOYSA-N
MW422.99 g/mol
LogP5.18
Rot. Bonds4

About 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine

2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine (PubChem CID 90312529) has the molecular formula C23H23ClN4S and a molecular weight of 422.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine
PubChem CID90312529
Molecular FormulaC23H23ClN4S
Molecular Weight422.99 g/mol
Exact Mass422.13
IUPAC Name2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine
SMILESClc1ccc(-c2nc3ccc(-c4cccs4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C23H23ClN4S/c24-19-7-4-17(5-8-19)23-20(16-27-12-2-10-25-11-13-27)28-15-18(6-9-22(28)26-23)21-3-1-14-29-21/h1,3-9,14-15,25H,2,10-13,16H2
InChIKeyQGCVMXMIFQGOHL-UHFFFAOYSA-N
XLogP5.18
TPSA32.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.99
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine?
The IUPAC name of 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine (CID 90312529) is 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine?
The canonical SMILES for 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine is Clc1ccc(-c2nc3ccc(-c4cccs4)cn3c2CN2CCCNCC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine?
The InChIKey is QGCVMXMIFQGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4S/c24-19-7-4-17(5-8-19)23-20(16-27-12-2-10-25-11-13-27)28-15-18(6-9-22(28)26-23)21-3-1-14-29-21/h1,3-9,14-15,25H,2,10-13,16H2.
What are the key properties of 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine?
2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine has a molecular weight of 422.99 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine is sourced from PubChem (CID 90312529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).