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

C18H22F3N5O3S — CID 155841718

IUPAC7-[(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
SMILESCc1nc(CN2CCC3(CC(Nc4ncccn4)CO3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-12-19-14(10-23-12)8-21-6-3-16(11-21)7-13(9-22-16)20-15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,17,18,20);(H,6,7)
InChIKeyCRUVQMWSDXQTLC-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.72
Rot. Bonds4

About 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

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 (PubChem CID 155841718) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID155841718
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name7-[(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
SMILESCc1nc(CN2CCC3(CC(Nc4ncccn4)CO3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-12-19-14(10-23-12)8-21-6-3-16(11-21)7-13(9-22-16)20-15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,17,18,20);(H,6,7)
InChIKeyCRUVQMWSDXQTLC-UHFFFAOYSA-N
XLogP2.72
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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)-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
(3R,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 98818292
(3R,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 98818293
N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131645560
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
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155825642
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
6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826148
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2CCC3(CC(Nc4ncccn4)CO3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CRUVQMWSDXQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.C2HF3O2/c1-12-19-14(10-23-12)8-21-6-3-16(11-21)7-13(9-22-16)20-15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,17,18,20);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 445.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155841718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).