methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate

C21H21N3O5S — CID 1001328

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H21N3O5S/c1-11-14(21(27)28-5)19(30-17(11)20(26)24(3)4)22-18(25)15-12(2)29-23-16(15)13-9-7-6-8-10-13/h6-10H,1-5H3,(H,22,25)
InChIKeyQEOZDHAORSEUEL-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.76
Rot. Bonds5

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 1001328) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID1001328
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H21N3O5S/c1-11-14(21(27)28-5)19(30-17(11)20(26)24(3)4)22-18(25)15-12(2)29-23-16(15)13-9-7-6-8-10-13/h6-10H,1-5H3,(H,22,25)
InChIKeyQEOZDHAORSEUEL-UHFFFAOYSA-N
XLogP3.76
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (CID 1001328) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is QEOZDHAORSEUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-11-14(21(27)28-5)19(30-17(11)20(26)24(3)4)22-18(25)15-12(2)29-23-16(15)13-9-7-6-8-10-13/h6-10H,1-5H3,(H,22,25).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1001328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).