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

C20H21N3O2S2 — CID 133184399

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H21N3O2S2/c1-3-17(25-16-11-9-14(2)10-12-16)18(24)21-19-22-23-20(27-19)26-13-15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,21,22,24)
InChIKeyNMZSYMPWBSJLTE-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.93
Rot. Bonds8

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide (PubChem CID 133184399) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
PubChem CID133184399
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H21N3O2S2/c1-3-17(25-16-11-9-14(2)10-12-16)18(24)21-19-22-23-20(27-19)26-13-15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,21,22,24)
InChIKeyNMZSYMPWBSJLTE-UHFFFAOYSA-N
XLogP4.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.93
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

(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
(2R)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 26205265
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548
2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 18864456
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethylphenoxy)propanamide
CID 133235510
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)propanamide
CID 133201588

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide (CID 133184399) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide is CCC(Oc1ccc(C)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide?
The InChIKey is NMZSYMPWBSJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-3-17(25-16-11-9-14(2)10-12-16)18(24)21-19-22-23-20(27-19)26-13-15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,21,22,24).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide has a molecular weight of 399.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide is sourced from PubChem (CID 133184399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).