9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H24F3N5O3S — CID 155832567

IUPAC9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-14-10-19-16(20-11-14)22-5-2-17(3-6-22)13-21(7-8-23-17)12-15-18-4-9-24-15;3-2(4,5)1(6)7/h4,9-11H,2-3,5-8,12-13H2,1H3;(H,6,7)
InChIKeyXQOIYCZFZAYJTB-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.75
Rot. Bonds3

About 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155832567) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155832567
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-14-10-19-16(20-11-14)22-5-2-17(3-6-22)13-21(7-8-23-17)12-15-18-4-9-24-15;3-2(4,5)1(6)7/h4,9-11H,2-3,5-8,12-13H2,1H3;(H,6,7)
InChIKeyXQOIYCZFZAYJTB-UHFFFAOYSA-N
XLogP2.75
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743789
8-Pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743928
8-Pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744816
2-(5-Fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746865
4-(5-Fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372292
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
(9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823734
2-[(8-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155827111
9-(5-Ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827127
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

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155832567) is 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is XQOIYCZFZAYJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-14-10-19-16(20-11-14)22-5-2-17(3-6-22)13-21(7-8-23-17)12-15-18-4-9-24-15;3-2(4,5)1(6)7/h4,9-11H,2-3,5-8,12-13H2,1H3;(H,6,7).
What are the key properties of 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).