5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine

C26H29N5O3S — CID 90368194

IUPAC5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)c(C)c4)nc3n2)CC1
InChIInChI=1S/C26H29N5O3S/c1-3-35(32,33)31-15-13-30(14-16-31)24-12-10-22-26(28-24)29-25(27-22)21-9-11-23(19(2)17-21)34-18-20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3,(H,27,28,29)
InChIKeyBBDVXIMDCQOVDR-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.98
Rot. Bonds7

About 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine

5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine (PubChem CID 90368194) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine
PubChem CID90368194
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)c(C)c4)nc3n2)CC1
InChIInChI=1S/C26H29N5O3S/c1-3-35(32,33)31-15-13-30(14-16-31)24-12-10-22-26(28-24)29-25(27-22)21-9-11-23(19(2)17-21)34-18-20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3,(H,27,28,29)
InChIKeyBBDVXIMDCQOVDR-UHFFFAOYSA-N
XLogP3.98
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine (CID 90368194) is 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine is CCS(=O)(=O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)c(C)c4)nc3n2)CC1.
What is the InChIKey of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is BBDVXIMDCQOVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-3-35(32,33)31-15-13-30(14-16-31)24-12-10-22-26(28-24)29-25(27-22)21-9-11-23(19(2)17-21)34-18-20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3,(H,27,28,29).
What are the key properties of 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine?
5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 491.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methyl-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 90368194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).