2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

C18H30N4O2S — CID 135120336

IUPAC2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCCSCC(=O)N1C[C@H]2COC[C@@H]1CN(Cc1nc(C)c(C)n1C)C2
InChIInChI=1S/C18H30N4O2S/c1-5-25-12-18(23)22-7-15-6-21(8-16(22)11-24-10-15)9-17-19-13(2)14(3)20(17)4/h15-16H,5-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyGIVIVVNGNANXFW-HOTGVXAUSA-N
MW366.53 g/mol
LogP1.45
Rot. Bonds5

About 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (PubChem CID 135120336) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
PubChem CID135120336
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCCSCC(=O)N1C[C@H]2COC[C@@H]1CN(Cc1nc(C)c(C)n1C)C2
InChIInChI=1S/C18H30N4O2S/c1-5-25-12-18(23)22-7-15-6-21(8-16(22)11-24-10-15)9-17-19-13(2)14(3)20(17)4/h15-16H,5-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyGIVIVVNGNANXFW-HOTGVXAUSA-N
XLogP1.45
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The IUPAC name of 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (CID 135120336) is 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.
What is the SMILES notation for 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The canonical SMILES for 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is CCSCC(=O)N1C[C@H]2COC[C@@H]1CN(Cc1nc(C)c(C)n1C)C2.
What is the InChIKey of 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The InChIKey is GIVIVVNGNANXFW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-5-25-12-18(23)22-7-15-6-21(8-16(22)11-24-10-15)9-17-19-13(2)14(3)20(17)4/h15-16H,5-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone has a molecular weight of 366.53 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is sourced from PubChem (CID 135120336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).