N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide

C19H18BrN3O2S — CID 108742063

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
SMILESCc1cc(C)cc(OCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C19H18BrN3O2S/c1-12-8-13(2)10-16(9-12)25-11-17(24)23(3)19-22-21-18(26-19)14-4-6-15(20)7-5-14/h4-10H,11H2,1-3H3
InChIKeyLCDXSBONGJJPMP-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.63
Rot. Bonds5

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide (PubChem CID 108742063) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
PubChem CID108742063
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
SMILESCc1cc(C)cc(OCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C19H18BrN3O2S/c1-12-8-13(2)10-16(9-12)25-11-17(24)23(3)19-22-21-18(26-19)14-4-6-15(20)7-5-14/h4-10H,11H2,1-3H3
InChIKeyLCDXSBONGJJPMP-UHFFFAOYSA-N
XLogP4.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide (CID 108742063) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide is Cc1cc(C)cc(OCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide?
The InChIKey is LCDXSBONGJJPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-12-8-13(2)10-16(9-12)25-11-17(24)23(3)19-22-21-18(26-19)14-4-6-15(20)7-5-14/h4-10H,11H2,1-3H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide has a molecular weight of 432.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide is sourced from PubChem (CID 108742063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).