3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide

C19H27FN4O2S — CID 3307792

IUPAC3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
SMILESCCCCN(CCC(=O)NCCOC)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C19H27FN4O2S/c1-3-4-11-24(12-9-18(25)21-10-13-26-2)19-22-17(23-27-19)14-15-5-7-16(20)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,21,25)
InChIKeyWMMUIMOBZDXJQB-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.03
Rot. Bonds12

About 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide (PubChem CID 3307792) has the molecular formula C19H27FN4O2S and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
PubChem CID3307792
Molecular FormulaC19H27FN4O2S
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
SMILESCCCCN(CCC(=O)NCCOC)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C19H27FN4O2S/c1-3-4-11-24(12-9-18(25)21-10-13-26-2)19-22-17(23-27-19)14-15-5-7-16(20)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,21,25)
InChIKeyWMMUIMOBZDXJQB-UHFFFAOYSA-N
XLogP3.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.03
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 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide (CID 3307792) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide is CCCCN(CCC(=O)NCCOC)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide?
The InChIKey is WMMUIMOBZDXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2S/c1-3-4-11-24(12-9-18(25)21-10-13-26-2)19-22-17(23-27-19)14-15-5-7-16(20)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,21,25).
What are the key properties of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide?
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide has a molecular weight of 394.52 g/mol, XLogP of 3.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 3307792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).