N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide

C13H15N3O2S — CID 3148068

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide
SMILESCc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C13H15N3O2S/c1-10-15-16-13(19-10)14-12(17)8-5-9-18-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,16,17)
InChIKeySIMMUQMQHVBTMD-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.64
Rot. Bonds6

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide (PubChem CID 3148068) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide
PubChem CID3148068
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide
SMILESCc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C13H15N3O2S/c1-10-15-16-13(19-10)14-12(17)8-5-9-18-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,16,17)
InChIKeySIMMUQMQHVBTMD-UHFFFAOYSA-N
XLogP2.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.64
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

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 945206
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6243506
N-{5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 878471
2-(2-ethoxyphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 729595
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 4799259
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 5912559
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
methyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1392231
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 5904691
4-(4-Methoxy-phenoxy)-N-[5-(tetrahydro-furan-2-yl)-[1,3,4]thiadiazol-2-yl]-butyramide
CID 645252
2-Methoxy-N-(5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 652594

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide (CID 3148068) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide is Cc1nnc(NC(=O)CCCOc2ccccc2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide?
The InChIKey is SIMMUQMQHVBTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-10-15-16-13(19-10)14-12(17)8-5-9-18-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,16,17).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide has a molecular weight of 277.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide is sourced from PubChem (CID 3148068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).