3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide

C24H31N7O3S — CID 55840043

IUPAC3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide
SMILESCCCCn1c(CCC(=O)NCCNc2ncccc2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H31N7O3S/c1-4-5-15-31-21-9-8-19(35(33,34)30(2)3)16-20(21)29-22(31)10-11-23(32)26-13-14-28-24-18(17-25)7-6-12-27-24/h6-9,12,16H,4-5,10-11,13-15H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyOTESNDHSOPRZDC-UHFFFAOYSA-N
MW497.63 g/mol
LogP2.51
Rot. Bonds12

About 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide

3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide (PubChem CID 55840043) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide
PubChem CID55840043
Molecular FormulaC24H31N7O3S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide
SMILESCCCCn1c(CCC(=O)NCCNc2ncccc2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H31N7O3S/c1-4-5-15-31-21-9-8-19(35(33,34)30(2)3)16-20(21)29-22(31)10-11-23(32)26-13-14-28-24-18(17-25)7-6-12-27-24/h6-9,12,16H,4-5,10-11,13-15H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyOTESNDHSOPRZDC-UHFFFAOYSA-N
XLogP2.51
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 31103674
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 25330921
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 30534455
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 30697711
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 34821944
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 55331363
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(1H-pyrazol-5-yl)propanamide
CID 47835470
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 40601283
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005369
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 24665655
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345

Frequently Asked Questions

What is the IUPAC name of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide?
The IUPAC name of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide (CID 55840043) is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide.
What is the SMILES notation for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide?
The canonical SMILES for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide is CCCCn1c(CCC(=O)NCCNc2ncccc2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide?
The InChIKey is OTESNDHSOPRZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-4-5-15-31-21-9-8-19(35(33,34)30(2)3)16-20(21)29-22(31)10-11-23(32)26-13-14-28-24-18(17-25)7-6-12-27-24/h6-9,12,16H,4-5,10-11,13-15H2,1-3H3,(H,26,32)(H,27,28).
What are the key properties of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide?
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide has a molecular weight of 497.63 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide is sourced from PubChem (CID 55840043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).