3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid

C21H20N4O5S — CID 11532253

IUPAC3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccccc1
InChIInChI=1S/C21H20N4O5S/c1-13-21(14(2)30-23-13)31(28,29)24-16-8-9-18-17(10-16)22-12-25(18)19(11-20(26)27)15-6-4-3-5-7-15/h3-10,12,19,24H,11H2,1-2H3,(H,26,27)
InChIKeyNKIZCZXWHWBFPQ-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.51
Rot. Bonds7

About 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 11532253) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID11532253
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccccc1
InChIInChI=1S/C21H20N4O5S/c1-13-21(14(2)30-23-13)31(28,29)24-16-8-9-18-17(10-16)22-12-25(18)19(11-20(26)27)15-6-4-3-5-7-15/h3-10,12,19,24H,11H2,1-2H3,(H,26,27)
InChIKeyNKIZCZXWHWBFPQ-UHFFFAOYSA-N
XLogP3.51
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11668964
3,5-dimethyl-N-(1-propan-2-ylbenzimidazol-5-yl)-1,2-oxazole-4-sulfonamide
CID 110779168
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11626589
3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69395082
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate
CID 58653660
3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11604030
3-[5-[[2-(4-methoxyphenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353897
3-[5-[(5-chloro-2-hydroxybenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353362
3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 91102710
3,5-dimethyl-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)-1,2-oxazole-4-sulfonamide
CID 110779365
3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
CID 58653683

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 11532253) is 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid is Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is NKIZCZXWHWBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-13-21(14(2)30-23-13)31(28,29)24-16-8-9-18-17(10-16)22-12-25(18)19(11-20(26)27)15-6-4-3-5-7-15/h3-10,12,19,24H,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 440.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 11532253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).