N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide

C31H36N6O3S — CID 59917086

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
SMILESCCNCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C31H36N6O3S/c1-7-28-34-29-19(3)15-20(4)33-30(29)37(28)18-23-13-14-25(24(16-23)17-32-8-2)26-11-9-10-12-27(26)41(38,39)36-31-21(5)22(6)35-40-31/h9-16,32,36H,7-8,17-18H2,1-6H3
InChIKeyQCYNPZXEQLFTDS-UHFFFAOYSA-N
MW572.74 g/mol
LogP5.84
Rot. Bonds10

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 59917086) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID59917086
Molecular FormulaC31H36N6O3S
Molecular Weight572.74 g/mol
Exact Mass572.26
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
SMILESCCNCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C31H36N6O3S/c1-7-28-34-29-19(3)15-20(4)33-30(29)37(28)18-23-13-14-25(24(16-23)17-32-8-2)26-11-9-10-12-27(26)41(38,39)36-31-21(5)22(6)35-40-31/h9-16,32,36H,7-8,17-18H2,1-6H3
InChIKeyQCYNPZXEQLFTDS-UHFFFAOYSA-N
XLogP5.84
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[2-[2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethylamino]ethyl]acetamide
CID 69179727
N-(2-bromophenyl)sulfonyl-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylbenzenesulfonamide
CID 54192793
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2,2-dimethylpropyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 69182491
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(2-methylpropyl)phenyl]methyl]formamide
CID 10813050
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbutanamide
CID 10028545
N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methyl-1,2-oxazole-5-sulfonamide
CID 25051649
5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylbenzenesulfonamide
CID 54442569
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-ethylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574784
3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide
CID 10280591
3-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955631
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide
CID 59102488
2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid
CID 22370563

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide (CID 59917086) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide is CCNCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is QCYNPZXEQLFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S/c1-7-28-34-29-19(3)15-20(4)33-30(29)37(28)18-23-13-14-25(24(16-23)17-32-8-2)26-11-9-10-12-27(26)41(38,39)36-31-21(5)22(6)35-40-31/h9-16,32,36H,7-8,17-18H2,1-6H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 572.74 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59917086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).