[(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone

C18H24N4O2S — CID 135110527

IUPAC[(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone
SMILESCCn1cc(CN2C[C@H]3COC[C@@H]2CN(C(=O)c2ccsc2)C3)cn1
InChIInChI=1S/C18H24N4O2S/c1-2-22-9-14(5-19-22)6-20-7-15-8-21(10-17(20)12-24-11-15)18(23)16-3-4-25-13-16/h3-5,9,13,15,17H,2,6-8,10-12H2,1H3/t15-,17+/m1/s1
InChIKeyYDYNMHBYPMJDRE-WBVHZDCISA-N
MW360.48 g/mol
LogP1.94
Rot. Bonds4

About [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone

[(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone (PubChem CID 135110527) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone
PubChem CID135110527
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name[(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone
SMILESCCn1cc(CN2C[C@H]3COC[C@@H]2CN(C(=O)c2ccsc2)C3)cn1
InChIInChI=1S/C18H24N4O2S/c1-2-22-9-14(5-19-22)6-20-7-15-8-21(10-17(20)12-24-11-15)18(23)16-3-4-25-13-16/h3-5,9,13,15,17H,2,6-8,10-12H2,1H3/t15-,17+/m1/s1
InChIKeyYDYNMHBYPMJDRE-WBVHZDCISA-N
XLogP1.94
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-thiophen-3-ylmethanone
CID 133134617
(5-hydroxy-3-pyridinyl)-[(1S,5R)-9-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 137338698
1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
CID 135112971
(3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135105974
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone
CID 110196117
1-[(3R)-3-phenyl-4-[(1-propylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 124981538
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 95297967
2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135090134
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 118740910
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 46957495
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone (CID 135110527) is [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone is CCn1cc(CN2C[C@H]3COC[C@@H]2CN(C(=O)c2ccsc2)C3)cn1.
What is the InChIKey of [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone?
The InChIKey is YDYNMHBYPMJDRE-WBVHZDCISA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-2-22-9-14(5-19-22)6-20-7-15-8-21(10-17(20)12-24-11-15)18(23)16-3-4-25-13-16/h3-5,9,13,15,17H,2,6-8,10-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone?
[(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone has a molecular weight of 360.48 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-9-[(1-ethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 135110527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).