(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

C16H20FN5OS — CID 97371825

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H20FN5OS/c17-12-7-19-15(20-8-12)21-13-6-16(23-10-13)2-1-4-22(11-16)9-14-18-3-5-24-14/h3,5,7-8,13H,1-2,4,6,9-11H2,(H,19,20,21)/t13-,16+/m0/s1
InChIKeyNWGHCNJMFFIDLZ-XJKSGUPXSA-N
MW349.44 g/mol
LogP2.31
Rot. Bonds4

About (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371825) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371825
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H20FN5OS/c17-12-7-19-15(20-8-12)21-13-6-16(23-10-13)2-1-4-22(11-16)9-14-18-3-5-24-14/h3,5,7-8,13H,1-2,4,6,9-11H2,(H,19,20,21)/t13-,16+/m0/s1
InChIKeyNWGHCNJMFFIDLZ-XJKSGUPXSA-N
XLogP2.31
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460043
5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99928673
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371824
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394659
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394660
9-(5-Fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97450808
4-(5-Fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451013
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813697
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813698
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98818292
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98818293
(2R,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124783256

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371825) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is Fc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4nccs4)C3)C2)nc1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is NWGHCNJMFFIDLZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20FN5OS/c17-12-7-19-15(20-8-12)21-13-6-16(23-10-13)2-1-4-22(11-16)9-14-18-3-5-24-14/h3,5,7-8,13H,1-2,4,6,9-11H2,(H,19,20,21)/t13-,16+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 349.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).