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

C16H17FN4O2S — CID 97486536

IUPAC[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C16H17FN4O2S/c17-12-6-18-15(19-7-12)20-13-5-16(23-8-13)2-3-21(10-16)14(22)11-1-4-24-9-11/h1,4,6-7,9,13H,2-3,5,8,10H2,(H,18,19,20)/t13-,16+/m0/s1
InChIKeyRQGQASIMXBBUAC-XJKSGUPXSA-N
MW348.40 g/mol
LogP2.16
Rot. Bonds3

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

[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone (PubChem CID 97486536) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
PubChem CID97486536
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C16H17FN4O2S/c17-12-6-18-15(19-7-12)20-13-5-16(23-8-13)2-3-21(10-16)14(22)11-1-4-24-9-11/h1,4,6-7,9,13H,2-3,5,8,10H2,(H,18,19,20)/t13-,16+/m0/s1
InChIKeyRQGQASIMXBBUAC-XJKSGUPXSA-N
XLogP2.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1r,4r)-4-[(5-fluoropyrimidin-2-yl)oxy]cyclohexyl]thiophene-3-carboxamide
CID 91626395
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371820
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371821
[4-(5-Fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
CID 97372297
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide
CID 97474227
[(3R,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486172
[(3S,5R)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486174
[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486176
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486178
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486534
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486539
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486542

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone (CID 97486536) is [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The InChIKey is RQGQASIMXBBUAC-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-12-6-18-15(19-7-12)20-13-5-16(23-8-13)2-3-21(10-16)14(22)11-1-4-24-9-11/h1,4,6-7,9,13H,2-3,5,8,10H2,(H,18,19,20)/t13-,16+/m0/s1.
What are the key properties of [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone has a molecular weight of 348.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97486536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).