4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C16H13BrClN3O2S2 — CID 108766413

IUPAC4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C16H13BrClN3O2S2/c17-10-5-6-12(11(18)9-10)23-7-1-4-14(22)19-16-21-20-15(25-16)13-3-2-8-24-13/h2-3,5-6,8-9H,1,4,7H2,(H,19,21,22)
InChIKeyIUINVHHXXQHDFN-UHFFFAOYSA-N
MW458.79 g/mol
LogP5.48
Rot. Bonds7

About 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide

4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 108766413) has the molecular formula C16H13BrClN3O2S2 and a molecular weight of 458.79 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID108766413
Molecular FormulaC16H13BrClN3O2S2
Molecular Weight458.79 g/mol
Exact Mass456.93
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C16H13BrClN3O2S2/c17-10-5-6-12(11(18)9-10)23-7-1-4-14(22)19-16-21-20-15(25-16)13-3-2-8-24-13/h2-3,5-6,8-9H,1,4,7H2,(H,19,21,22)
InChIKeyIUINVHHXXQHDFN-UHFFFAOYSA-N
XLogP5.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 108766421
2-(4-bromo-2-chlorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 92546675
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)octadecanamide
CID 108744035
2-(4-bromo-2-chlorophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 833175
4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933284
2-(2,4-dimethylphenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 108766318
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2225539
4-(2,4-dichlorophenoxy)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17319755
4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3382170
methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
CID 108572953
4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108770983
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 108766413) is 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide is O=C(CCCOc1ccc(Br)cc1Cl)Nc1nnc(-c2cccs2)s1.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is IUINVHHXXQHDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O2S2/c17-10-5-6-12(11(18)9-10)23-7-1-4-14(22)19-16-21-20-15(25-16)13-3-2-8-24-13/h2-3,5-6,8-9H,1,4,7H2,(H,19,21,22).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 458.79 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 108766413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).