5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine

C30H30N6O3S — CID 90368126

IUPAC5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)c(-c5cccnc5)c4)nc3n2)CC1
InChIInChI=1S/C30H30N6O3S/c1-2-40(37,38)36-17-15-35(16-18-36)28-13-11-26-30(33-28)34-29(32-26)23-10-12-27(39-21-22-7-4-3-5-8-22)25(19-23)24-9-6-14-31-20-24/h3-14,19-20H,2,15-18,21H2,1H3,(H,32,33,34)
InChIKeyPTAHCKLEPIDIPK-UHFFFAOYSA-N
MW554.68 g/mol
LogP4.74
Rot. Bonds8

About 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine

5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine (PubChem CID 90368126) has the molecular formula C30H30N6O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine
PubChem CID90368126
Molecular FormulaC30H30N6O3S
Molecular Weight554.68 g/mol
Exact Mass554.21
IUPAC Name5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)c(-c5cccnc5)c4)nc3n2)CC1
InChIInChI=1S/C30H30N6O3S/c1-2-40(37,38)36-17-15-35(16-18-36)28-13-11-26-30(33-28)34-29(32-26)23-10-12-27(39-21-22-7-4-3-5-8-22)25(19-23)24-9-6-14-31-20-24/h3-14,19-20H,2,15-18,21H2,1H3,(H,32,33,34)
InChIKeyPTAHCKLEPIDIPK-UHFFFAOYSA-N
XLogP4.74
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine (CID 90368126) is 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine is CCS(=O)(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)c(-c5cccnc5)c4)nc3n2)CC1.
What is the InChIKey of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is PTAHCKLEPIDIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S/c1-2-40(37,38)36-17-15-35(16-18-36)28-13-11-26-30(33-28)34-29(32-26)23-10-12-27(39-21-22-7-4-3-5-8-22)25(19-23)24-9-6-14-31-20-24/h3-14,19-20H,2,15-18,21H2,1H3,(H,32,33,34).
What are the key properties of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine?
5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 554.68 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 90368126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).