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

C18H21F4N5O3S — CID 155827577

IUPAC9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.C2HF3O2/c17-13-9-19-15(20-10-13)22-4-1-16(2-5-22)12-21(6-7-23-16)11-14-18-3-8-24-14;3-2(4,5)1(6)7/h3,8-10H,1-2,4-7,11-12H2;(H,6,7)
InChIKeyWNDHINNWGPGANC-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.58
Rot. Bonds3

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

9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155827577) has the molecular formula C18H21F4N5O3S and a molecular weight of 463.46 g/mol. Its IUPAC name is 9-(5-fluoropyrimidin-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-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155827577
Molecular FormulaC18H21F4N5O3S
Molecular Weight463.46 g/mol
Exact Mass463.13
IUPAC Name9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.C2HF3O2/c17-13-9-19-15(20-10-13)22-4-1-16(2-5-22)12-21(6-7-23-16)11-14-18-3-8-24-14;3-2(4,5)1(6)7/h3,8-10H,1-2,4-7,11-12H2;(H,6,7)
InChIKeyWNDHINNWGPGANC-UHFFFAOYSA-N
XLogP2.58
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(5-fluoropyrimidin-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-[(7-Pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155825503
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
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-fluoropyrimidin-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-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155827577) is 9-(5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is WNDHINNWGPGANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS.C2HF3O2/c17-13-9-19-15(20-10-13)22-4-1-16(2-5-22)12-21(6-7-23-16)11-14-18-3-8-24-14;3-2(4,5)1(6)7/h3,8-10H,1-2,4-7,11-12H2;(H,6,7).
What are the key properties of 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(5-fluoropyrimidin-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 463.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-fluoropyrimidin-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 155827577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).