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

C14H17N3O2S2 — CID 19218777

IUPAC4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCSc1nnc(NC(=O)CCCOc2ccc(C)cc2)s1
InChIInChI=1S/C14H17N3O2S2/c1-10-5-7-11(8-6-10)19-9-3-4-12(18)15-13-16-17-14(20-2)21-13/h5-8H,3-4,9H2,1-2H3,(H,15,16,18)
InChIKeyCKXBCBPQXAQDOI-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.37
Rot. Bonds7

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

4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 19218777) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID19218777
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCSc1nnc(NC(=O)CCCOc2ccc(C)cc2)s1
InChIInChI=1S/C14H17N3O2S2/c1-10-5-7-11(8-6-10)19-9-3-4-12(18)15-13-16-17-14(20-2)21-13/h5-8H,3-4,9H2,1-2H3,(H,15,16,18)
InChIKeyCKXBCBPQXAQDOI-UHFFFAOYSA-N
XLogP3.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778
4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218704
3-(4-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35865418
4-(4-methylphenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 649235
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
CID 19228203
4-(4-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100770222
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 19218771
4-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 33004637

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 19218777) is 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CSc1nnc(NC(=O)CCCOc2ccc(C)cc2)s1.
What is the InChIKey of 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is CKXBCBPQXAQDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-10-5-7-11(8-6-10)19-9-3-4-12(18)15-13-16-17-14(20-2)21-13/h5-8H,3-4,9H2,1-2H3,(H,15,16,18).
What are the key properties of 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 323.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 19218777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).