N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide

C19H18ClN3O3S — CID 4588782

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H18ClN3O3S/c20-14-8-10-16(11-9-14)26-13-18-22-23-19(27-18)21-17(24)7-4-12-25-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,23,24)
InChIKeyFLJDJNOFOOILOI-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.57
Rot. Bonds9

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (PubChem CID 4588782) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
PubChem CID4588782
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H18ClN3O3S/c20-14-8-10-16(11-9-14)26-13-18-22-23-19(27-18)21-17(24)7-4-12-25-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,23,24)
InChIKeyFLJDJNOFOOILOI-UHFFFAOYSA-N
XLogP4.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (CID 4588782) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The InChIKey is FLJDJNOFOOILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c20-14-8-10-16(11-9-14)26-13-18-22-23-19(27-18)21-17(24)7-4-12-25-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,23,24).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide has a molecular weight of 403.89 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 4588782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).