[(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone

C17H18FN3O2S — CID 97486174

IUPAC[(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1
InChIInChI=1S/C17H18FN3O2S/c18-14-2-1-5-19-15(14)20-13-8-17(23-9-13)4-6-21(11-17)16(22)12-3-7-24-10-12/h1-3,5,7,10,13H,4,6,8-9,11H2,(H,19,20)/t13-,17+/m0/s1
InChIKeyQXTCNVDKVJJKIZ-SUMWQHHRSA-N
MW347.42 g/mol
LogP2.77
Rot. Bonds3

About [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone

[(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone (PubChem CID 97486174) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
PubChem CID97486174
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name[(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1
InChIInChI=1S/C17H18FN3O2S/c18-14-2-1-5-19-15(14)20-13-8-17(23-9-13)4-6-21(11-17)16(22)12-3-7-24-10-12/h1-3,5,7,10,13H,4,6,8-9,11H2,(H,19,20)/t13-,17+/m0/s1
InChIKeyQXTCNVDKVJJKIZ-SUMWQHHRSA-N
XLogP2.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone (CID 97486174) is [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1.
What is the InChIKey of [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The InChIKey is QXTCNVDKVJJKIZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-14-2-1-5-19-15(14)20-13-8-17(23-9-13)4-6-21(11-17)16(22)12-3-7-24-10-12/h1-3,5,7,10,13H,4,6,8-9,11H2,(H,19,20)/t13-,17+/m0/s1.
What are the key properties of [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
[(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone has a molecular weight of 347.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97486174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).