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

C17H18N4O3S — CID 21481863

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate
SMILESCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C17H18N4O3S/c1-20-10-9-13(24-15(22)12-5-3-2-4-6-12)21(17(20)23)16-19-18-14(25-16)11-7-8-11/h2-6,11,13H,7-10H2,1H3
InChIKeyBETAUDCMFZITDE-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.86
Rot. Bonds4

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

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate (PubChem CID 21481863) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate
PubChem CID21481863
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate
SMILESCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C17H18N4O3S/c1-20-10-9-13(24-15(22)12-5-3-2-4-6-12)21(17(20)23)16-19-18-14(25-16)11-7-8-11/h2-6,11,13H,7-10H2,1H3
InChIKeyBETAUDCMFZITDE-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate (CID 21481863) is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate.
What is the SMILES notation for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate is CN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
The InChIKey is BETAUDCMFZITDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-20-10-9-13(24-15(22)12-5-3-2-4-6-12)21(17(20)23)16-19-18-14(25-16)11-7-8-11/h2-6,11,13H,7-10H2,1H3.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate has a molecular weight of 358.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate is sourced from PubChem (CID 21481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).