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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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).