[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate

C20H25FN4O3S2 — CID 21455447

IUPAC[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
SMILESCCCCCCSc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C20H25FN4O3S2/c1-3-4-5-6-13-29-19-23-22-18(30-19)25-16(11-12-24(2)20(25)27)28-17(26)14-7-9-15(21)10-8-14/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyZGHFBFGNWVYRGW-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.79
Rot. Bonds9

About [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate

[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate (PubChem CID 21455447) has the molecular formula C20H25FN4O3S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
PubChem CID21455447
Molecular FormulaC20H25FN4O3S2
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC Name[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
SMILESCCCCCCSc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C20H25FN4O3S2/c1-3-4-5-6-13-29-19-23-22-18(30-19)25-16(11-12-24(2)20(25)27)28-17(26)14-7-9-15(21)10-8-14/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyZGHFBFGNWVYRGW-UHFFFAOYSA-N
XLogP4.79
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
The IUPAC name of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate (CID 21455447) is [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
The canonical SMILES for [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate is CCCCCCSc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
The InChIKey is ZGHFBFGNWVYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S2/c1-3-4-5-6-13-29-19-23-22-18(30-19)25-16(11-12-24(2)20(25)27)28-17(26)14-7-9-15(21)10-8-14/h7-10,16H,3-6,11-13H2,1-2H3.
What are the key properties of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate has a molecular weight of 452.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate is sourced from PubChem (CID 21455447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).