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

C23H25N3O5S — CID 1225529

IUPACpropan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H25N3O5S/c1-12(2)30-23(29)16-13(3)19(22(28)26(5)6)32-21(16)24-20(27)17-14(4)31-25-18(17)15-10-8-7-9-11-15/h7-12H,1-6H3,(H,24,27)
InChIKeyURTUESMPDRAQJX-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.54
Rot. Bonds6

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

propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 1225529) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID1225529
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namepropan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H25N3O5S/c1-12(2)30-23(29)16-13(3)19(22(28)26(5)6)32-21(16)24-20(27)17-14(4)31-25-18(17)15-10-8-7-9-11-15/h7-12H,1-6H3,(H,24,27)
InChIKeyURTUESMPDRAQJX-UHFFFAOYSA-N
XLogP4.54
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (CID 1225529) is propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is URTUESMPDRAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-12(2)30-23(29)16-13(3)19(22(28)26(5)6)32-21(16)24-20(27)17-14(4)31-25-18(17)15-10-8-7-9-11-15/h7-12H,1-6H3,(H,24,27).
What are the key properties of propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1225529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).