[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C22H30N6O5S — CID 55404600

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
InChIInChI=1S/C22H30N6O5S/c1-13-21(14(2)28(7)25-13)24-22(30)15(3)33-20(29)11-10-19-23-17-12-16(34(31,32)26(4)5)8-9-18(17)27(19)6/h8-9,12,15H,10-11H2,1-7H3,(H,24,30)
InChIKeyHGUPAAMFYMSQPV-UHFFFAOYSA-N
MW490.59 g/mol
LogP1.68
Rot. Bonds8

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 55404600) has the molecular formula C22H30N6O5S and a molecular weight of 490.59 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID55404600
Molecular FormulaC22H30N6O5S
Molecular Weight490.59 g/mol
Exact Mass490.20
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
InChIInChI=1S/C22H30N6O5S/c1-13-21(14(2)28(7)25-13)24-22(30)15(3)33-20(29)11-10-19-23-17-12-16(34(31,32)26(4)5)8-9-18(17)27(19)6/h8-9,12,15H,10-11H2,1-7H3,(H,24,30)
InChIKeyHGUPAAMFYMSQPV-UHFFFAOYSA-N
XLogP1.68
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55488665
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309304
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309257
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309258
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 8749453
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
N-[(2S)-1-aminopropan-2-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 129414976
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 26202172
N-(4-chlorophenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580406

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 55404600) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is Cc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is HGUPAAMFYMSQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5S/c1-13-21(14(2)28(7)25-13)24-22(30)15(3)33-20(29)11-10-19-23-17-12-16(34(31,32)26(4)5)8-9-18(17)27(19)6/h8-9,12,15H,10-11H2,1-7H3,(H,24,30).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 490.59 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 55404600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).