2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone

C18H28N4O2S — CID 124831320

IUPAC2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCCn1cc(CN2CC3(C[C@H](OCC(=O)N4CCCC4)CS3)C2)cn1
InChIInChI=1S/C18H28N4O2S/c1-2-22-10-15(8-19-22)9-20-13-18(14-20)7-16(12-25-18)24-11-17(23)21-5-3-4-6-21/h8,10,16H,2-7,9,11-14H2,1H3/t16-/m0/s1
InChIKeyQAJARDZMMVAMHN-INIZCTEOSA-N
MW364.52 g/mol
LogP1.60
Rot. Bonds6

About 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124831320) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID124831320
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCCn1cc(CN2CC3(C[C@H](OCC(=O)N4CCCC4)CS3)C2)cn1
InChIInChI=1S/C18H28N4O2S/c1-2-22-10-15(8-19-22)9-20-13-18(14-20)7-16(12-25-18)24-11-17(23)21-5-3-4-6-21/h8,10,16H,2-7,9,11-14H2,1H3/t16-/m0/s1
InChIKeyQAJARDZMMVAMHN-INIZCTEOSA-N
XLogP1.60
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 124831320) is 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone is CCn1cc(CN2CC3(C[C@H](OCC(=O)N4CCCC4)CS3)C2)cn1.
What is the InChIKey of 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is QAJARDZMMVAMHN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-2-22-10-15(8-19-22)9-20-13-18(14-20)7-16(12-25-18)24-11-17(23)21-5-3-4-6-21/h8,10,16H,2-7,9,11-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 364.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124831320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).