2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C31H27N5O2S — CID 83289247

IUPAC2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIInChI=1S/C31H27N5O2S/c32-21-26-13-7-8-14-29(26)39(37,38)35-19-17-34(18-20-35)23-28-31(25-11-5-2-6-12-25)33-30-16-15-27(22-36(28)30)24-9-3-1-4-10-24/h1-16,22H,17-20,23H2
InChIKeyMDEQYCPCVVMQIJ-UHFFFAOYSA-N
MW533.66 g/mol
LogP5.05
Rot. Bonds6

About 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 83289247) has the molecular formula C31H27N5O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID83289247
Molecular FormulaC31H27N5O2S
Molecular Weight533.66 g/mol
Exact Mass533.19
IUPAC Name2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIInChI=1S/C31H27N5O2S/c32-21-26-13-7-8-14-29(26)39(37,38)35-19-17-34(18-20-35)23-28-31(25-11-5-2-6-12-25)33-30-16-15-27(22-36(28)30)24-9-3-1-4-10-24/h1-16,22H,17-20,23H2
InChIKeyMDEQYCPCVVMQIJ-UHFFFAOYSA-N
XLogP5.05
TPSA81.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 83289247) is 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn23)CC1.
What is the InChIKey of 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MDEQYCPCVVMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S/c32-21-26-13-7-8-14-29(26)39(37,38)35-19-17-34(18-20-35)23-28-31(25-11-5-2-6-12-25)33-30-16-15-27(22-36(28)30)24-9-3-1-4-10-24/h1-16,22H,17-20,23H2.
What are the key properties of 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 533.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 83289247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).