7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride

C14H21Cl2N5O2S — CID 154907433

IUPAC7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride
SMILESCCc1nn2c(=O)cc(CN3C[C@@H]4NCCO[C@H]4C3)nc2s1.Cl.Cl
InChIInChI=1S/C14H19N5O2S.2ClH/c1-2-12-17-19-13(20)5-9(16-14(19)22-12)6-18-7-10-11(8-18)21-4-3-15-10;;/h5,10-11,15H,2-4,6-8H2,1H3;2*1H/t10-,11-;;/m0../s1
InChIKeyRFWFXYWAYAWTPG-ULEGLUPFSA-N
MW394.33 g/mol
LogP0.73
Rot. Bonds3

About 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride

7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride (PubChem CID 154907433) has the molecular formula C14H21Cl2N5O2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride.

Molecular Properties

Compound Name7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride
PubChem CID154907433
Molecular FormulaC14H21Cl2N5O2S
Molecular Weight394.33 g/mol
Exact Mass393.08
IUPAC Name7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride
SMILESCCc1nn2c(=O)cc(CN3C[C@@H]4NCCO[C@H]4C3)nc2s1.Cl.Cl
InChIInChI=1S/C14H19N5O2S.2ClH/c1-2-12-17-19-13(20)5-9(16-14(19)22-12)6-18-7-10-11(8-18)21-4-3-15-10;;/h5,10-11,15H,2-4,6-8H2,1H3;2*1H/t10-,11-;;/m0../s1
InChIKeyRFWFXYWAYAWTPG-ULEGLUPFSA-N
XLogP0.73
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride?
The IUPAC name of 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride (CID 154907433) is 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride.
What is the SMILES notation for 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride?
The canonical SMILES for 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride is CCc1nn2c(=O)cc(CN3C[C@@H]4NCCO[C@H]4C3)nc2s1.Cl.Cl.
What is the InChIKey of 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride?
The InChIKey is RFWFXYWAYAWTPG-ULEGLUPFSA-N. The full InChI is InChI=1S/C14H19N5O2S.2ClH/c1-2-12-17-19-13(20)5-9(16-14(19)22-12)6-18-7-10-11(8-18)21-4-3-15-10;;/h5,10-11,15H,2-4,6-8H2,1H3;2*1H/t10-,11-;;/m0../s1.
What are the key properties of 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride?
7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride has a molecular weight of 394.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride is sourced from PubChem (CID 154907433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).