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

C12H12ClN3O2S — CID 646217

IUPAC4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)Nc1nncs1
InChIInChI=1S/C12H12ClN3O2S/c13-9-3-5-10(6-4-9)18-7-1-2-11(17)15-12-16-14-8-19-12/h3-6,8H,1-2,7H2,(H,15,16,17)
InChIKeyNGVLWITYJNHXKY-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.99
Rot. Bonds6

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

4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 646217) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID646217
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)Nc1nncs1
InChIInChI=1S/C12H12ClN3O2S/c13-9-3-5-10(6-4-9)18-7-1-2-11(17)15-12-16-14-8-19-12/h3-6,8H,1-2,7H2,(H,15,16,17)
InChIKeyNGVLWITYJNHXKY-UHFFFAOYSA-N
XLogP2.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.99
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

4-(2-methylphenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 1637640
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
2-(4-chlorophenoxy)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 903168
N-[1,3,4]Thiadiazol-2-yl-4-p-tolyloxy-butyramide
CID 649235
4-(4-methoxyphenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 652201
4-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 652428
4-(4-chlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1565142
2-(2,4-dichlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 897165
2-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 3155166
4-(2,4-dichlorophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1561777
4-(4-chlorophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1565137
4-(4-Chloro-phenoxy)-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-butyramide
CID 1565143

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 646217) is 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide is O=C(CCCOc1ccc(Cl)cc1)Nc1nncs1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is NGVLWITYJNHXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-9-3-5-10(6-4-9)18-7-1-2-11(17)15-12-16-14-8-19-12/h3-6,8H,1-2,7H2,(H,15,16,17).
What are the key properties of 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide?
4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 297.77 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 646217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).