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

C20H26F3N5O3S — CID 118743789

IUPAC11-[(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
SMILESCc1nc(CN2CCOCC3(CCN(c4ncccn4)CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-15-21-16(12-25-15)11-22-9-10-24-14-18(13-22)3-7-23(8-4-18)17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-11,13-14H2,1H3;(H,6,7)
InChIKeyHGAHKUYJKRUSOE-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.99
Rot. Bonds3

About 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

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 (PubChem CID 118743789) has the molecular formula C20H26F3N5O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[(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
PubChem CID118743789
Molecular FormulaC20H26F3N5O3S
Molecular Weight473.52 g/mol
Exact Mass473.17
IUPAC Name11-[(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
SMILESCc1nc(CN2CCOCC3(CCN(c4ncccn4)CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-15-21-16(12-25-15)11-22-9-10-24-14-18(13-22)3-7-23(8-4-18)17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-11,13-14H2,1H3;(H,6,7)
InChIKeyHGAHKUYJKRUSOE-UHFFFAOYSA-N
XLogP2.99
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2CCOCC3(CCN(c4ncccn4)CC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HGAHKUYJKRUSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.C2HF3O2/c1-15-21-16(12-25-15)11-22-9-10-24-14-18(13-22)3-7-23(8-4-18)17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-11,13-14H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 473.52 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118743789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).