2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 155846012

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC3(CC(Oc4ncccn4)CCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-9-23-14(19-12)8-20-10-16(11-20)7-13(3-6-21-16)22-15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,9,13H,3,6-8,10-11H2,1H3;2*(H,6,7)
InChIKeyXRNFCPVJIXTTQX-UHFFFAOYSA-N
MW560.47 g/mol
LogP3.32
Rot. Bonds4

About 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846012) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846012
Molecular FormulaC20H22F6N4O6S
Molecular Weight560.47 g/mol
Exact Mass560.12
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC3(CC(Oc4ncccn4)CCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-9-23-14(19-12)8-20-10-16(11-20)7-13(3-6-21-16)22-15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,9,13H,3,6-8,10-11H2,1H3;2*(H,6,7)
InChIKeyXRNFCPVJIXTTQX-UHFFFAOYSA-N
XLogP3.32
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(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
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746436
(8S)-2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 124813160
(8R)-2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 124813161
2-(5-Fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 131644023
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
N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829906
2-(5-Fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831727
(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837507
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839204
(2-Methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839571
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155841718

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155846012) is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2CC3(CC(Oc4ncccn4)CCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XRNFCPVJIXTTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-9-23-14(19-12)8-20-10-16(11-20)7-13(3-6-21-16)22-15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,9,13H,3,6-8,10-11H2,1H3;2*(H,6,7).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).