2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H18N4OS — CID 124840008

IUPAC2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3C[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]43)sc2n1
InChIInChI=1S/C15H18N4OS/c1-2-10-6-12(20)19-14(16-10)21-15(17-19)18-7-11-8-3-4-9(5-8)13(11)18/h6,8-9,11,13H,2-5,7H2,1H3/t8-,9-,11+,13-/m0/s1
InChIKeyALPQQOGTRHCRTA-LKVCOOQKSA-N
MW302.40 g/mol
LogP1.95
Rot. Bonds2

About 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 124840008) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID124840008
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3C[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]43)sc2n1
InChIInChI=1S/C15H18N4OS/c1-2-10-6-12(20)19-14(16-10)21-15(17-19)18-7-11-8-3-4-9(5-8)13(11)18/h6,8-9,11,13H,2-5,7H2,1H3/t8-,9-,11+,13-/m0/s1
InChIKeyALPQQOGTRHCRTA-LKVCOOQKSA-N
XLogP1.95
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 124840008) is 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N3C[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]43)sc2n1.
What is the InChIKey of 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ALPQQOGTRHCRTA-LKVCOOQKSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-2-10-6-12(20)19-14(16-10)21-15(17-19)18-7-11-8-3-4-9(5-8)13(11)18/h6,8-9,11,13H,2-5,7H2,1H3/t8-,9-,11+,13-/m0/s1.
What are the key properties of 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 302.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5S,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 124840008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).