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

C26H26N4O3S — CID 42166036

IUPACN-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(N(C)C)c4)c(C)o3)c2)s1
InChIInChI=1S/C26H26N4O3S/c1-16-11-12-23(34-16)25(32)28-20-9-5-8-19(13-20)26-29-22(17(2)33-26)15-27-24(31)18-7-6-10-21(14-18)30(3)4/h5-14H,15H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyATBZKOUBAVYXQB-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.27
Rot. Bonds7

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

N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 42166036) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID42166036
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(N(C)C)c4)c(C)o3)c2)s1
InChIInChI=1S/C26H26N4O3S/c1-16-11-12-23(34-16)25(32)28-20-9-5-8-19(13-20)26-29-22(17(2)33-26)15-27-24(31)18-7-6-10-21(14-18)30(3)4/h5-14H,15H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyATBZKOUBAVYXQB-UHFFFAOYSA-N
XLogP5.27
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (CID 42166036) is N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(N(C)C)c4)c(C)o3)c2)s1.
What is the InChIKey of N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is ATBZKOUBAVYXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-16-11-12-23(34-16)25(32)28-20-9-5-8-19(13-20)26-29-22(17(2)33-26)15-27-24(31)18-7-6-10-21(14-18)30(3)4/h5-14H,15H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[[3-(dimethylamino)benzoyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 42166036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).