2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C14H16ClN3O2S2 — CID 133219396

IUPAC2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)Nc1nnc(SC)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-4-11(20-9-5-6-10(15)8(2)7-9)12(19)16-13-17-18-14(21-3)22-13/h5-7,11H,4H2,1-3H3,(H,16,17,19)
InChIKeyLYFPXHOAXKAXCI-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.02
Rot. Bonds6

About 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 133219396) has the molecular formula C14H16ClN3O2S2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID133219396
Molecular FormulaC14H16ClN3O2S2
Molecular Weight357.89 g/mol
Exact Mass357.04
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)Nc1nnc(SC)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-4-11(20-9-5-6-10(15)8(2)7-9)12(19)16-13-17-18-14(21-3)22-13/h5-7,11H,4H2,1-3H3,(H,16,17,19)
InChIKeyLYFPXHOAXKAXCI-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
2-(2-chlorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160961
(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 99719042
(2R)-2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100764945
2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 44791669
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548
2-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 132653123
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
2-(4-chloro-3-methylphenoxy)-N-(2,6-diethylphenyl)butanamide
CID 132654221
2-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)butanamide
CID 132651835

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 133219396) is 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Oc1ccc(Cl)c(C)c1)C(=O)Nc1nnc(SC)s1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is LYFPXHOAXKAXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S2/c1-4-11(20-9-5-6-10(15)8(2)7-9)12(19)16-13-17-18-14(21-3)22-13/h5-7,11H,4H2,1-3H3,(H,16,17,19).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 357.89 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 133219396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).