(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane

C16H19FN4O2S — CID 124807570

IUPAC(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1nc(CO[C@@H]2CO[C@]3(CCN(c4ncc(F)cn4)C3)C2)cs1
InChIInChI=1S/C16H19FN4O2S/c1-11-20-13(9-24-11)7-22-14-4-16(23-8-14)2-3-21(10-16)15-18-5-12(17)6-19-15/h5-6,9,14H,2-4,7-8,10H2,1H3/t14-,16+/m0/s1
InChIKeyGBDUVFNAUKSFKM-GOEBONIOSA-N
MW350.42 g/mol
LogP2.34
Rot. Bonds4

About (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane

(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 124807570) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
PubChem CID124807570
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1nc(CO[C@@H]2CO[C@]3(CCN(c4ncc(F)cn4)C3)C2)cs1
InChIInChI=1S/C16H19FN4O2S/c1-11-20-13(9-24-11)7-22-14-4-16(23-8-14)2-3-21(10-16)15-18-5-12(17)6-19-15/h5-6,9,14H,2-4,7-8,10H2,1H3/t14-,16+/m0/s1
InChIKeyGBDUVFNAUKSFKM-GOEBONIOSA-N
XLogP2.34
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97386627
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97392489
(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97392490
(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460645
(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461244
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022259
(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
4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole
CID 97421499
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97475010
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97476639
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97477174

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane (CID 124807570) is (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane is Cc1nc(CO[C@@H]2CO[C@]3(CCN(c4ncc(F)cn4)C3)C2)cs1.
What is the InChIKey of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is GBDUVFNAUKSFKM-GOEBONIOSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-11-20-13(9-24-11)7-22-14-4-16(23-8-14)2-3-21(10-16)15-18-5-12(17)6-19-15/h5-6,9,14H,2-4,7-8,10H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 350.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 124807570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).