N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C20H23F6N5O5S — CID 155845984

IUPACN-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H21N5OS.2C2HF3O2/c1-3-16(12-21(7-1)10-14-17-6-8-23-14)9-13(11-22-16)20-15-18-4-2-5-19-15;2*3-2(4,5)1(6)7/h2,4-6,8,13H,1,3,7,9-12H2,(H,18,19,20);2*(H,6,7)
InChIKeyXLDRJDJZRJXFEN-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.44
Rot. Bonds4

About N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845984) has the molecular formula C20H23F6N5O5S and a molecular weight of 559.49 g/mol. Its IUPAC name is N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845984
Molecular FormulaC20H23F6N5O5S
Molecular Weight559.49 g/mol
Exact Mass559.13
IUPAC NameN-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H21N5OS.2C2HF3O2/c1-3-16(12-21(7-1)10-14-17-6-8-23-14)9-13(11-22-16)20-15-18-4-2-5-19-15;2*3-2(4,5)1(6)7/h2,4-6,8,13H,1,3,7,9-12H2,(H,18,19,20);2*(H,6,7)
InChIKeyXLDRJDJZRJXFEN-UHFFFAOYSA-N
XLogP3.44
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
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;tris(2,2,2-trifluoroacetic acid)
CID 127022516
(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,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371825
(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
N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660198
2-[[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824459
N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826106
9-(5-Fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827577
11-Pyrimidin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155828476
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155829068

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155845984) is N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nc1.
What is the InChIKey of N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XLDRJDJZRJXFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.2C2HF3O2/c1-3-16(12-21(7-1)10-14-17-6-8-23-14)9-13(11-22-16)20-15-18-4-2-5-19-15;2*3-2(4,5)1(6)7/h2,4-6,8,13H,1,3,7,9-12H2,(H,18,19,20);2*(H,6,7).
What are the key properties of N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).