N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide

C20H20ClN3O2S — CID 133202666

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H20ClN3O2S/c1-4-16(26-17-10-5-12(2)11-13(17)3)18(25)22-20-24-23-19(27-20)14-6-8-15(21)9-7-14/h5-11,16H,4H2,1-3H3,(H,22,24,25)
InChIKeyBUVSLTPCAUQLQQ-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.27
Rot. Bonds6

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

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide (PubChem CID 133202666) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide
PubChem CID133202666
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H20ClN3O2S/c1-4-16(26-17-10-5-12(2)11-13(17)3)18(25)22-20-24-23-19(27-20)14-6-8-15(21)9-7-14/h5-11,16H,4H2,1-3H3,(H,22,24,25)
InChIKeyBUVSLTPCAUQLQQ-UHFFFAOYSA-N
XLogP5.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133251965
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)butanamide
CID 133235523
(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100543248
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622325
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622346
(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 99719042
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162555
(2S)-2-(2-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100536622
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
2-ethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3357171

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide (CID 133202666) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide?
The InChIKey is BUVSLTPCAUQLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-4-16(26-17-10-5-12(2)11-13(17)3)18(25)22-20-24-23-19(27-20)14-6-8-15(21)9-7-14/h5-11,16H,4H2,1-3H3,(H,22,24,25).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide has a molecular weight of 401.92 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 133202666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).