N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide

C20H16ClN5O3S — CID 42647240

IUPACN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(Cl)c3)n2)s1
InChIInChI=1S/C20H16ClN5O3S/c1-11(27)16-7-6-15(30-16)10-26-22-9-17(25-26)24-20(28)18-19(29-12(2)23-18)13-4-3-5-14(21)8-13/h3-9H,10H2,1-2H3,(H,24,25,28)
InChIKeyZOBVUERTAFXNAQ-UHFFFAOYSA-N
MW441.90 g/mol
LogP4.46
Rot. Bonds6

About N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide

N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 42647240) has the molecular formula C20H16ClN5O3S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID42647240
Molecular FormulaC20H16ClN5O3S
Molecular Weight441.90 g/mol
Exact Mass441.07
IUPAC NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(Cl)c3)n2)s1
InChIInChI=1S/C20H16ClN5O3S/c1-11(27)16-7-6-15(30-16)10-26-22-9-17(25-26)24-20(28)18-19(29-12(2)23-18)13-4-3-5-14(21)8-13/h3-9H,10H2,1-2H3,(H,24,25,28)
InChIKeyZOBVUERTAFXNAQ-UHFFFAOYSA-N
XLogP4.46
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-chlorophenyl)-N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-1,3-oxazole-4-carboxamide
CID 57378084
5-(3-chlorophenyl)-N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57378085
5-Phenyl-oxazole-4-carboxylic acid [2-(4-acetyl-oxazol-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42628856
N-(2-((4-(Methoxymethyl)oxazol-2-yl)methyl)-2H-1,2,3-triazol-4-yl)-2-methyl-5-(m-tolyl)oxazole-4-carboxamide
CID 57336777
2-Methyl-5-(3-trifluoromethoxy-phenyl)-oxazole-4-carboxylic acid [2-(5-acetyl-thiophen-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42643658
5-(4-Fluoro-phenyl)-oxazole-4-carboxylic acid [2-(5-acetyl-thiophen-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42643659
5-(3-Trifluoromethoxy-phenyl)-oxazole-4-carboxylic acid [2-(5-acetyl-thiophen-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42643660
2-Methyl-5-(3-trifluoromethyl-phenyl)-oxazole-4-carboxylic acid [2-(4-acetyl-thiazol-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42644154
5-(3-Fluoro-phenyl)-oxazole-4-carboxylic acid [2-(4-acetyl-thiazol-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42644387
5-(4-Fluoro-phenyl)-oxazole-4-carboxylic acid [2-(4-acetyl-thiazol-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42644391
5-(3-Fluoro-phenyl)-2-methyl-oxazole-4-carboxylic acid [2-(4-acetyl-thiazol-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42644628
2-Methyl-5-(3-trifluoromethyl-phenyl)-oxazole-4-carboxylic acid [2-(5-acetyl-thiophen-2-ylmethyl)-2H-[1,2,3]triazol-4-yl]-amide
CID 42647243

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide (CID 42647240) is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(Cl)c3)n2)s1.
What is the InChIKey of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is ZOBVUERTAFXNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3S/c1-11(27)16-7-6-15(30-16)10-26-22-9-17(25-26)24-20(28)18-19(29-12(2)23-18)13-4-3-5-14(21)8-13/h3-9H,10H2,1-2H3,(H,24,25,28).
What are the key properties of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 441.90 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42647240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).