[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid

C28H28N4O5S — CID 146052871

IUPAC[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C26H26N4OS.C2H2O4/c31-25(29-16-5-2-6-17-29)22-13-11-21(12-14-22)19-32-26-28-23-10-7-15-27-24(23)30(26)18-20-8-3-1-4-9-20;3-1(4)2(5)6/h1,3-4,7-15H,2,5-6,16-19H2;(H,3,4)(H,5,6)
InChIKeyCNMGUMWKIZFGTH-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.55
Rot. Bonds6

About [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid

[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 146052871) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID146052871
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C26H26N4OS.C2H2O4/c31-25(29-16-5-2-6-17-29)22-13-11-21(12-14-22)19-32-26-28-23-10-7-15-27-24(23)30(26)18-20-8-3-1-4-9-20;3-1(4)2(5)6/h1,3-4,7-15H,2,5-6,16-19H2;(H,3,4)(H,5,6)
InChIKeyCNMGUMWKIZFGTH-UHFFFAOYSA-N
XLogP4.55
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
CID 146051882
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141
2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 3214161
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 20908363
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20908434
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 20887418
N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20908336

Frequently Asked Questions

What is the IUPAC name of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid (CID 146052871) is [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1)N1CCCCC1.
What is the InChIKey of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is CNMGUMWKIZFGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS.C2H2O4/c31-25(29-16-5-2-6-17-29)22-13-11-21(12-14-22)19-32-26-28-23-10-7-15-27-24(23)30(26)18-20-8-3-1-4-9-20;3-1(4)2(5)6/h1,3-4,7-15H,2,5-6,16-19H2;(H,3,4)(H,5,6).
What are the key properties of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid?
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 532.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 146052871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).