2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone

C16H22N4O3S — CID 131693413

IUPAC2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC1CSC2(C1)CN(C(=O)c1ccn[nH]1)C2)N1CCCC1
InChIInChI=1S/C16H22N4O3S/c21-14(19-5-1-2-6-19)8-23-12-7-16(24-9-12)10-20(11-16)15(22)13-3-4-17-18-13/h3-4,12H,1-2,5-11H2,(H,17,18)
InChIKeyMRIVEFBZMJCXAS-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.75
Rot. Bonds4

About 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 131693413) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID131693413
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC1CSC2(C1)CN(C(=O)c1ccn[nH]1)C2)N1CCCC1
InChIInChI=1S/C16H22N4O3S/c21-14(19-5-1-2-6-19)8-23-12-7-16(24-9-12)10-20(11-16)15(22)13-3-4-17-18-13/h3-4,12H,1-2,5-11H2,(H,17,18)
InChIKeyMRIVEFBZMJCXAS-UHFFFAOYSA-N
XLogP0.75
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(pyrazine-2-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131692419
2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124809543
2-[[(7R)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124831321
2-cyclopentyloxy-1-[(7R)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124785892
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone
CID 124790834
[(7R)-7-(cyclopentylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
CID 124787822
(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1H-indol-2-yl)methanone
CID 131692260
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
[(7R)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone
CID 124916047
[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate
CID 55646655
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 124815222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 131693413) is 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone is O=C(COC1CSC2(C1)CN(C(=O)c1ccn[nH]1)C2)N1CCCC1.
What is the InChIKey of 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is MRIVEFBZMJCXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c21-14(19-5-1-2-6-19)8-23-12-7-16(24-9-12)10-20(11-16)15(22)13-3-4-17-18-13/h3-4,12H,1-2,5-11H2,(H,17,18).
What are the key properties of 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 350.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-pyrazole-5-carbonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 131693413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).