N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide

C33H43N5O3S — CID 19754049

IUPACN-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c1C
InChIInChI=1S/C33H43N5O3S/c1-7-9-15-29-36-31-23(3)27(35-30(39)16-10-8-2)21-34-32(31)38(29)22-24-17-19-25(20-18-24)26-13-11-12-14-28(26)42(40,41)37-33(4,5)6/h11-14,17-21,37H,7-10,15-16,22H2,1-6H3,(H,35,39)
InChIKeyXHHOUOJGPUGCBH-UHFFFAOYSA-N
MW589.81 g/mol
LogP7.00
Rot. Bonds12

About N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide

N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide (PubChem CID 19754049) has the molecular formula C33H43N5O3S and a molecular weight of 589.81 g/mol. Its IUPAC name is N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide.

Molecular Properties

Compound NameN-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
PubChem CID19754049
Molecular FormulaC33H43N5O3S
Molecular Weight589.81 g/mol
Exact Mass589.31
IUPAC NameN-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c1C
InChIInChI=1S/C33H43N5O3S/c1-7-9-15-29-36-31-23(3)27(35-30(39)16-10-8-2)21-34-32(31)38(29)22-24-17-19-25(20-18-24)26-13-11-12-14-28(26)42(40,41)37-33(4,5)6/h11-14,17-21,37H,7-10,15-16,22H2,1-6H3,(H,35,39)
InChIKeyXHHOUOJGPUGCBH-UHFFFAOYSA-N
XLogP7.00
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The IUPAC name of N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide (CID 19754049) is N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide.
What is the SMILES notation for N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The canonical SMILES for N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide is CCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c1C.
What is the InChIKey of N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The InChIKey is XHHOUOJGPUGCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3S/c1-7-9-15-29-36-31-23(3)27(35-30(39)16-10-8-2)21-34-32(31)38(29)22-24-17-19-25(20-18-24)26-13-11-12-14-28(26)42(40,41)37-33(4,5)6/h11-14,17-21,37H,7-10,15-16,22H2,1-6H3,(H,35,39).
What are the key properties of N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide has a molecular weight of 589.81 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide is sourced from PubChem (CID 19754049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).