4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C15H17N3O2S2 — CID 8697412

IUPAC4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C15H17N3O2S2/c1-2-11-21-15-18-17-14(22-15)16-13(19)9-6-10-20-12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2,(H,16,17,19)
InChIKeyLEVVMNGVKYKFEW-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.61
Rot. Bonds9

About 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 8697412) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID8697412
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C15H17N3O2S2/c1-2-11-21-15-18-17-14(22-15)16-13(19)9-6-10-20-12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2,(H,16,17,19)
InChIKeyLEVVMNGVKYKFEW-UHFFFAOYSA-N
XLogP3.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
4-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 33004637
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 82176268
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 2968297
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 8697412) is 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is C=CCSc1nnc(NC(=O)CCCOc2ccccc2)s1.
What is the InChIKey of 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is LEVVMNGVKYKFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-2-11-21-15-18-17-14(22-15)16-13(19)9-6-10-20-12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2,(H,16,17,19).
What are the key properties of 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 335.45 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 8697412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).