N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

C19H17BrN2O2S — CID 18274326

IUPACN-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-3-17-18(12(2)24-22-17)19(23)21-14-6-10-16(11-7-14)25-15-8-4-13(20)5-9-15/h4-11H,3H2,1-2H3,(H,21,23)
InChIKeyNBQQIAPJUBDSKB-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.71
Rot. Bonds5

About N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 18274326) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID18274326
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC NameN-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-3-17-18(12(2)24-22-17)19(23)21-14-6-10-16(11-7-14)25-15-8-4-13(20)5-9-15/h4-11H,3H2,1-2H3,(H,21,23)
InChIKeyNBQQIAPJUBDSKB-UHFFFAOYSA-N
XLogP5.71
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (CID 18274326) is N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is CCc1noc(C)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is NBQQIAPJUBDSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-3-17-18(12(2)24-22-17)19(23)21-14-6-10-16(11-7-14)25-15-8-4-13(20)5-9-15/h4-11H,3H2,1-2H3,(H,21,23).
What are the key properties of N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 417.33 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 18274326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).