4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide

C17H23N3O2S — CID 2072136

IUPAC4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2nncs2)cc1
InChIInChI=1S/C17H23N3O2S/c1-4-17(2,3)13-7-9-14(10-8-13)22-11-5-6-15(21)19-16-20-18-12-23-16/h7-10,12H,4-6,11H2,1-3H3,(H,19,20,21)
InChIKeyRTLDCCQLSHWSNO-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.02
Rot. Bonds8

About 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide

4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 2072136) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID2072136
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2nncs2)cc1
InChIInChI=1S/C17H23N3O2S/c1-4-17(2,3)13-7-9-14(10-8-13)22-11-5-6-15(21)19-16-20-18-12-23-16/h7-10,12H,4-6,11H2,1-3H3,(H,19,20,21)
InChIKeyRTLDCCQLSHWSNO-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 649235
ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 19237070
2-[4-(2-phenylpropan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 1194383
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
CID 19237060
N'-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]hexanehydrazide
CID 17093425
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
2-[2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 45388130
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide
CID 19237087
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
CID 2072091
N-[2,5-diethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]benzamide
CID 19237102

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 2072136) is 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2nncs2)cc1.
What is the InChIKey of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is RTLDCCQLSHWSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-17(2,3)13-7-9-14(10-8-13)22-11-5-6-15(21)19-16-20-18-12-23-16/h7-10,12H,4-6,11H2,1-3H3,(H,19,20,21).
What are the key properties of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide?
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 333.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 2072136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).