N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide

C25H23N3O4S — CID 42319989

IUPACN-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cc1
InChIInChI=1S/C25H23N3O4S/c1-15-7-12-22(33-15)24(30)27-19-6-4-5-18(13-19)25-28-21(16(2)32-25)14-26-23(29)17-8-10-20(31-3)11-9-17/h4-13H,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyMIRFHIKKTOFIBW-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.21
Rot. Bonds7

About N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide

N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 42319989) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID42319989
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cc1
InChIInChI=1S/C25H23N3O4S/c1-15-7-12-22(33-15)24(30)27-19-6-4-5-18(13-19)25-28-21(16(2)32-25)14-26-23(29)17-8-10-20(31-3)11-9-17/h4-13H,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyMIRFHIKKTOFIBW-UHFFFAOYSA-N
XLogP5.21
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (CID 42319989) is N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is COc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cc1.
What is the InChIKey of N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is MIRFHIKKTOFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15-7-12-22(33-15)24(30)27-19-6-4-5-18(13-19)25-28-21(16(2)32-25)14-26-23(29)17-8-10-20(31-3)11-9-17/h4-13H,14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(4-methoxybenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 42319989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).