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

C34H41N7O4S — CID 69179727

IUPACN-[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
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CCNCCNC(C)=O)c1
InChIInChI=1S/C34H41N7O4S/c1-7-31-38-32-21(2)18-22(3)37-34(32)41(31)20-26-12-13-28(27(19-26)14-15-35-16-17-36-25(6)42)29-10-8-9-11-30(29)46(43,44)40-33-23(4)24(5)45-39-33/h8-13,18-19,35H,7,14-17,20H2,1-6H3,(H,36,42)(H,39,40)
InChIKeyUPFRYQWKUPSLJA-UHFFFAOYSA-N
MW643.81 g/mol
LogP5.00
Rot. Bonds13

About 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

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 (PubChem CID 69179727) has the molecular formula C34H41N7O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69179727
Molecular FormulaC34H41N7O4S
Molecular Weight643.81 g/mol
Exact Mass643.29
IUPAC NameN-[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
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CCNCCNC(C)=O)c1
InChIInChI=1S/C34H41N7O4S/c1-7-31-38-32-21(2)18-22(3)37-34(32)41(31)20-26-12-13-28(27(19-26)14-15-35-16-17-36-25(6)42)29-10-8-9-11-30(29)46(43,44)40-33-23(4)24(5)45-39-33/h8-13,18-19,35H,7,14-17,20H2,1-6H3,(H,36,42)(H,39,40)
InChIKeyUPFRYQWKUPSLJA-UHFFFAOYSA-N
XLogP5.00
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.81
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CCNCCNC(C)=O)c1.
What is the InChIKey of 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?
The InChIKey is UPFRYQWKUPSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O4S/c1-7-31-38-32-21(2)18-22(3)37-34(32)41(31)20-26-12-13-28(27(19-26)14-15-35-16-17-36-25(6)42)29-10-8-9-11-30(29)46(43,44)40-33-23(4)24(5)45-39-33/h8-13,18-19,35H,7,14-17,20H2,1-6H3,(H,36,42)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 643.81 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69179727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).