[1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate

C20H19F3N4O3S — CID 21455442

IUPAC[1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate
SMILESC#CC(C)(C)N1CCC(OC(=O)c2ccccc2C)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C20H19F3N4O3S/c1-5-19(3,4)26-11-10-14(30-15(28)13-9-7-6-8-12(13)2)27(18(26)29)17-25-24-16(31-17)20(21,22)23/h1,6-9,14H,10-11H2,2-4H3
InChIKeyYKHNIOGSJJMJEL-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.09
Rot. Bonds4

About [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate

[1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate (PubChem CID 21455442) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate
PubChem CID21455442
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name[1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate
SMILESC#CC(C)(C)N1CCC(OC(=O)c2ccccc2C)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C20H19F3N4O3S/c1-5-19(3,4)26-11-10-14(30-15(28)13-9-7-6-8-12(13)2)27(18(26)29)17-25-24-16(31-17)20(21,22)23/h1,6-9,14H,10-11H2,2-4H3
InChIKeyYKHNIOGSJJMJEL-UHFFFAOYSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate?
The IUPAC name of [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate (CID 21455442) is [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate.
What is the SMILES notation for [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate?
The canonical SMILES for [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate is C#CC(C)(C)N1CCC(OC(=O)c2ccccc2C)N(c2nnc(C(F)(F)F)s2)C1=O.
What is the InChIKey of [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate?
The InChIKey is YKHNIOGSJJMJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-5-19(3,4)26-11-10-14(30-15(28)13-9-7-6-8-12(13)2)27(18(26)29)17-25-24-16(31-17)20(21,22)23/h1,6-9,14H,10-11H2,2-4H3.
What are the key properties of [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate?
[1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate has a molecular weight of 452.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate is sourced from PubChem (CID 21455442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).