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

C22H30N4O4S — CID 21455438

IUPAC[3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate
SMILESCCCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(CCCC)cc2)s1
InChIInChI=1S/C22H30N4O4S/c1-4-6-8-16-9-11-17(12-10-16)19(27)30-18-13-14-25(3)22(28)26(18)20-23-24-21(31-20)29-15-7-5-2/h9-12,18H,4-8,13-15H2,1-3H3
InChIKeyAUIVHQRBZXLLCG-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.50
Rot. Bonds10

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

[3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate (PubChem CID 21455438) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate
PubChem CID21455438
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name[3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate
SMILESCCCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(CCCC)cc2)s1
InChIInChI=1S/C22H30N4O4S/c1-4-6-8-16-9-11-17(12-10-16)19(27)30-18-13-14-25(3)22(28)26(18)20-23-24-21(31-20)29-15-7-5-2/h9-12,18H,4-8,13-15H2,1-3H3
InChIKeyAUIVHQRBZXLLCG-UHFFFAOYSA-N
XLogP4.50
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate?
The IUPAC name of [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate (CID 21455438) is [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate.
What is the SMILES notation for [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate?
The canonical SMILES for [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate is CCCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(CCCC)cc2)s1.
What is the InChIKey of [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate?
The InChIKey is AUIVHQRBZXLLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-4-6-8-16-9-11-17(12-10-16)19(27)30-18-13-14-25(3)22(28)26(18)20-23-24-21(31-20)29-15-7-5-2/h9-12,18H,4-8,13-15H2,1-3H3.
What are the key properties of [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate?
[3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate has a molecular weight of 446.57 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate is sourced from PubChem (CID 21455438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).