methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate

C19H25N3O6S — CID 3637655

IUPACmethyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)co1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H25N3O6S/c1-4-5-6-11-22(12-18-21-17(13-28-18)19(24)27-3)29(25,26)16-9-7-15(8-10-16)20-14(2)23/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)
InChIKeySHJICEJXQKYGQH-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.80
Rot. Bonds10

About methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 3637655) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID3637655
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Namemethyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)co1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H25N3O6S/c1-4-5-6-11-22(12-18-21-17(13-28-18)19(24)27-3)29(25,26)16-9-7-15(8-10-16)20-14(2)23/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)
InChIKeySHJICEJXQKYGQH-UHFFFAOYSA-N
XLogP2.80
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 42663746
methyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3670767
methyl 2-[[(4-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4004369
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 5109294
methyl 2-[[pentyl(2-phenylethenylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3637650
N-[4-[butyl(ethyl)sulfamoyl]phenyl]acetamide
CID 2164655
2-[(4-acetamidophenyl)sulfonyl-pentylamino]-N-hydroxyacetamide
CID 142683353
methyl 2-[[hexanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3417684
methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4006125
methyl 2-[[pentyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 7356750
N-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]acetamide
CID 39387601
methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 4013634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate (CID 3637655) is methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OC)co1)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SHJICEJXQKYGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-4-5-6-11-22(12-18-21-17(13-28-18)19(24)27-3)29(25,26)16-9-7-15(8-10-16)20-14(2)23/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23).
What are the key properties of methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 3637655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).