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

C12H13N3O2S — CID 652428

IUPAC4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccccc1)Nc1nncs1
InChIInChI=1S/C12H13N3O2S/c16-11(14-12-15-13-9-18-12)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15,16)
InChIKeyCNIYUBSNANUYDZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.34
Rot. Bonds6

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

4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 652428) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID652428
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccccc1)Nc1nncs1
InChIInChI=1S/C12H13N3O2S/c16-11(14-12-15-13-9-18-12)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15,16)
InChIKeyCNIYUBSNANUYDZ-UHFFFAOYSA-N
XLogP2.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 652428) is 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide is O=C(CCCOc1ccccc1)Nc1nncs1.
What is the InChIKey of 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is CNIYUBSNANUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-11(14-12-15-13-9-18-12)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15,16).
What are the key properties of 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 263.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 652428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).