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

C26H36N4O3S — CID 21481906

IUPAC[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCCCC3)s2)cc1
InChIInChI=1S/C26H36N4O3S/c1-3-4-5-7-10-19-13-15-21(16-14-19)24(31)33-22-17-18-29(2)26(32)30(22)25-28-27-23(34-25)20-11-8-6-9-12-20/h13-16,20,22H,3-12,17-18H2,1-2H3
InChIKeyMGEAJFRJEYJCHZ-UHFFFAOYSA-N
MW484.67 g/mol
LogP6.15
Rot. Bonds9

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

[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate (PubChem CID 21481906) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate.

Molecular Properties

Compound Name[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate
PubChem CID21481906
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Name[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCCCC3)s2)cc1
InChIInChI=1S/C26H36N4O3S/c1-3-4-5-7-10-19-13-15-21(16-14-19)24(31)33-22-17-18-29(2)26(32)30(22)25-28-27-23(34-25)20-11-8-6-9-12-20/h13-16,20,22H,3-12,17-18H2,1-2H3
InChIKeyMGEAJFRJEYJCHZ-UHFFFAOYSA-N
XLogP6.15
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.15
H-Bond Donors ≤ 50
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-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate?
The IUPAC name of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate (CID 21481906) is [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate.
What is the SMILES notation for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate?
The canonical SMILES for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCCCC3)s2)cc1.
What is the InChIKey of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate?
The InChIKey is MGEAJFRJEYJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-3-4-5-7-10-19-13-15-21(16-14-19)24(31)33-22-17-18-29(2)26(32)30(22)25-28-27-23(34-25)20-11-8-6-9-12-20/h13-16,20,22H,3-12,17-18H2,1-2H3.
What are the key properties of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate?
[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate has a molecular weight of 484.67 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate is sourced from PubChem (CID 21481906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).