[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C20H25N5O6S — CID 55488665

IUPAC[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCc1cc(NC(=O)C(C)OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)on1
InChIInChI=1S/C20H25N5O6S/c1-12-10-18(31-23-12)22-20(27)13(2)30-19(26)9-8-17-21-15-11-14(32(28,29)24(3)4)6-7-16(15)25(17)5/h6-7,10-11,13H,8-9H2,1-5H3,(H,22,27)
InChIKeyKFYNUSNIRLDMAY-UHFFFAOYSA-N
MW463.52 g/mol
LogP1.62
Rot. Bonds8

About [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 55488665) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID55488665
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCc1cc(NC(=O)C(C)OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)on1
InChIInChI=1S/C20H25N5O6S/c1-12-10-18(31-23-12)22-20(27)13(2)30-19(26)9-8-17-21-15-11-14(32(28,29)24(3)4)6-7-16(15)25(17)5/h6-7,10-11,13H,8-9H2,1-5H3,(H,22,27)
InChIKeyKFYNUSNIRLDMAY-UHFFFAOYSA-N
XLogP1.62
TPSA136.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55404600
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
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[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
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[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309258
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
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N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
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CID 26202172
N-(4-chlorophenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580406
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30864976
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 55488665) is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is Cc1cc(NC(=O)C(C)OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)on1.
What is the InChIKey of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is KFYNUSNIRLDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-12-10-18(31-23-12)22-20(27)13(2)30-19(26)9-8-17-21-15-11-14(32(28,29)24(3)4)6-7-16(15)25(17)5/h6-7,10-11,13H,8-9H2,1-5H3,(H,22,27).
What are the key properties of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 463.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 55488665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).