1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one

C9H14N4O3S — CID 21400110

IUPAC1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
SMILESCCN1CCC(O)N(c2nnc(OC)s2)C1=O
InChIInChI=1S/C9H14N4O3S/c1-3-12-5-4-6(14)13(9(12)15)7-10-11-8(16-2)17-7/h6,14H,3-5H2,1-2H3
InChIKeyLEIMMJJENBPWPK-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.52
Rot. Bonds3

About 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one

1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one (PubChem CID 21400110) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
PubChem CID21400110
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
SMILESCCN1CCC(O)N(c2nnc(OC)s2)C1=O
InChIInChI=1S/C9H14N4O3S/c1-3-12-5-4-6(14)13(9(12)15)7-10-11-8(16-2)17-7/h6,14H,3-5H2,1-2H3
InChIKeyLEIMMJJENBPWPK-UHFFFAOYSA-N
XLogP0.52
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one (CID 21400110) is 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one is CCN1CCC(O)N(c2nnc(OC)s2)C1=O.
What is the InChIKey of 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The InChIKey is LEIMMJJENBPWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-3-12-5-4-6(14)13(9(12)15)7-10-11-8(16-2)17-7/h6,14H,3-5H2,1-2H3.
What are the key properties of 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one has a molecular weight of 258.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 21400110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).