N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide

C32H40N6O4S — CID 19754062

IUPACN-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIInChI=1S/C32H40N6O4S/c1-5-8-19-33-32(40)37-43(41,42)27-14-10-9-13-25(27)24-17-15-23(16-18-24)21-38-28(11-6-2)36-30-22(4)26(20-34-31(30)38)35-29(39)12-7-3/h9-10,13-18,20H,5-8,11-12,19,21H2,1-4H3,(H,35,39)(H2,33,37,40)
InChIKeyARDOFRQYQZJOFJ-UHFFFAOYSA-N
MW604.78 g/mol
LogP5.93
Rot. Bonds13

About N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide

N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide (PubChem CID 19754062) has the molecular formula C32H40N6O4S and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide.

Molecular Properties

Compound NameN-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide
PubChem CID19754062
Molecular FormulaC32H40N6O4S
Molecular Weight604.78 g/mol
Exact Mass604.28
IUPAC NameN-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIInChI=1S/C32H40N6O4S/c1-5-8-19-33-32(40)37-43(41,42)27-14-10-9-13-25(27)24-17-15-23(16-18-24)21-38-28(11-6-2)36-30-22(4)26(20-34-31(30)38)35-29(39)12-7-3/h9-10,13-18,20H,5-8,11-12,19,21H2,1-4H3,(H,35,39)(H2,33,37,40)
InChIKeyARDOFRQYQZJOFJ-UHFFFAOYSA-N
XLogP5.93
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide?
The IUPAC name of N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide (CID 19754062) is N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide.
What is the SMILES notation for N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide?
The canonical SMILES for N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide is CCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1.
What is the InChIKey of N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide?
The InChIKey is ARDOFRQYQZJOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4S/c1-5-8-19-33-32(40)37-43(41,42)27-14-10-9-13-25(27)24-17-15-23(16-18-24)21-38-28(11-6-2)36-30-22(4)26(20-34-31(30)38)35-29(39)12-7-3/h9-10,13-18,20H,5-8,11-12,19,21H2,1-4H3,(H,35,39)(H2,33,37,40).
What are the key properties of N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide?
N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide has a molecular weight of 604.78 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-(butylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide is sourced from PubChem (CID 19754062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).