2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H22F2N4O2S — CID 98244789

IUPAC2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3[C@H]4CC[C@H]3CC(O)(Cc3ccc(F)cc3F)C4)sc2n1
InChIInChI=1S/C21H22F2N4O2S/c1-2-14-8-18(28)27-19(24-14)30-20(25-27)26-15-5-6-16(26)11-21(29,10-15)9-12-3-4-13(22)7-17(12)23/h3-4,7-8,15-16,29H,2,5-6,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyDWSYMJGMFNQCKM-HOTGVXAUSA-N
MW432.50 g/mol
LogP3.10
Rot. Bonds4

About 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 98244789) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID98244789
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3[C@H]4CC[C@H]3CC(O)(Cc3ccc(F)cc3F)C4)sc2n1
InChIInChI=1S/C21H22F2N4O2S/c1-2-14-8-18(28)27-19(24-14)30-20(25-27)26-15-5-6-16(26)11-21(29,10-15)9-12-3-4-13(22)7-17(12)23/h3-4,7-8,15-16,29H,2,5-6,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyDWSYMJGMFNQCKM-HOTGVXAUSA-N
XLogP3.10
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 98244789) is 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N3[C@H]4CC[C@H]3CC(O)(Cc3ccc(F)cc3F)C4)sc2n1.
What is the InChIKey of 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DWSYMJGMFNQCKM-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-2-14-8-18(28)27-19(24-14)30-20(25-27)26-15-5-6-16(26)11-21(29,10-15)9-12-3-4-13(22)7-17(12)23/h3-4,7-8,15-16,29H,2,5-6,9-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 432.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 98244789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).