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

C26H25N3O3S — CID 42163718

IUPACN-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(C)c4C)c(C)o3)c2)s1
InChIInChI=1S/C26H25N3O3S/c1-15-7-5-10-21(17(15)3)24(30)27-14-22-18(4)32-26(29-22)19-8-6-9-20(13-19)28-25(31)23-12-11-16(2)33-23/h5-13H,14H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyYFUZAQXVEYUGBL-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.82
Rot. Bonds6

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

N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 42163718) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID42163718
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(C)c4C)c(C)o3)c2)s1
InChIInChI=1S/C26H25N3O3S/c1-15-7-5-10-21(17(15)3)24(30)27-14-22-18(4)32-26(29-22)19-8-6-9-20(13-19)28-25(31)23-12-11-16(2)33-23/h5-13H,14H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyYFUZAQXVEYUGBL-UHFFFAOYSA-N
XLogP5.82
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (CID 42163718) is N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(C)c4C)c(C)o3)c2)s1.
What is the InChIKey of N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is YFUZAQXVEYUGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-15-7-5-10-21(17(15)3)24(30)27-14-22-18(4)32-26(29-22)19-8-6-9-20(13-19)28-25(31)23-12-11-16(2)33-23/h5-13H,14H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(2,3-dimethylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 42163718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).