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

C16H19FN4OS — CID 97486524

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C16H19FN4OS/c17-12-7-18-15(19-8-12)20-13-6-16(22-10-13)3-4-21(11-16)9-14-2-1-5-23-14/h1-2,5,7-8,13H,3-4,6,9-11H2,(H,18,19,20)/t13-,16+/m0/s1
InChIKeyBSMISWUCEVVFHF-XJKSGUPXSA-N
MW334.42 g/mol
LogP2.52
Rot. Bonds4

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

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97486524) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97486524
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C16H19FN4OS/c17-12-7-18-15(19-8-12)20-13-6-16(22-10-13)3-4-21(11-16)9-14-2-1-5-23-14/h1-2,5,7-8,13H,3-4,6,9-11H2,(H,18,19,20)/t13-,16+/m0/s1
InChIKeyBSMISWUCEVVFHF-XJKSGUPXSA-N
XLogP2.52
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97486524) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1cnc(N[C@@H]2CO[C@]3(CCN(Cc4cccs4)C3)C2)nc1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is BSMISWUCEVVFHF-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H19FN4OS/c17-12-7-18-15(19-8-12)20-13-6-16(22-10-13)3-4-21(11-16)9-14-2-1-5-23-14/h1-2,5,7-8,13H,3-4,6,9-11H2,(H,18,19,20)/t13-,16+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 334.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97486524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).