N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide

C21H22BrN3O2S — CID 108764568

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide
SMILESCCc1ccc(OCCCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-3-15-6-12-18(13-7-15)27-14-4-5-19(26)25(2)21-24-23-20(28-21)16-8-10-17(22)11-9-16/h6-13H,3-5,14H2,1-2H3
InChIKeyFXMYWMOCVKIKIU-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.35
Rot. Bonds8

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide (PubChem CID 108764568) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide
PubChem CID108764568
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide
SMILESCCc1ccc(OCCCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-3-15-6-12-18(13-7-15)27-14-4-5-19(26)25(2)21-24-23-20(28-21)16-8-10-17(22)11-9-16/h6-13H,3-5,14H2,1-2H3
InChIKeyFXMYWMOCVKIKIU-UHFFFAOYSA-N
XLogP5.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
CID 108742018
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 108742063
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide
CID 1451546
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 108742038
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide
CID 108764558
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide (CID 108764568) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide is CCc1ccc(OCCCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide?
The InChIKey is FXMYWMOCVKIKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-3-15-6-12-18(13-7-15)27-14-4-5-19(26)25(2)21-24-23-20(28-21)16-8-10-17(22)11-9-16/h6-13H,3-5,14H2,1-2H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide has a molecular weight of 460.40 g/mol, XLogP of 5.35, 8 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]-4-(4-ethylphenoxy)-N-methylbutanamide is sourced from PubChem (CID 108764568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).