N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

C21H19N3O2S2 — CID 31527103

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N3O2S2/c1-13-17(14(2)26-24-13)11-27-12-20(25)22-16-9-7-15(8-10-16)21-23-18-5-3-4-6-19(18)28-21/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyGLJBDAHLNTZLGU-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.44
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 31527103) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID31527103
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N3O2S2/c1-13-17(14(2)26-24-13)11-27-12-20(25)22-16-9-7-15(8-10-16)21-23-18-5-3-4-6-19(18)28-21/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyGLJBDAHLNTZLGU-UHFFFAOYSA-N
XLogP5.44
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17296174
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 30177856
N-(1H-benzimidazol-2-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18107989
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 55865738
2-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenoxy]-N,N-dimethylacetamide
CID 30860068
N-[4-(1-adamantyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 4837830
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 52572318
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 31527103) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is Cc1noc(C)c1CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is GLJBDAHLNTZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-13-17(14(2)26-24-13)11-27-12-20(25)22-16-9-7-15(8-10-16)21-23-18-5-3-4-6-19(18)28-21/h3-10H,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 409.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 31527103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).