1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane

C18H22F3N5OS — CID 97396347

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCOCC23CCN(c2nccc(C(F)(F)F)n2)CC3)cs1
InChIInChI=1S/C18H22F3N5OS/c1-13-23-14(11-28-13)10-26-8-9-27-12-17(26)3-6-25(7-4-17)16-22-5-2-15(24-16)18(19,20)21/h2,5,11H,3-4,6-10,12H2,1H3
InChIKeyGVJURQPWSYTDJW-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.13
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 97396347) has the molecular formula C18H22F3N5OS and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
PubChem CID97396347
Molecular FormulaC18H22F3N5OS
Molecular Weight413.47 g/mol
Exact Mass413.15
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCOCC23CCN(c2nccc(C(F)(F)F)n2)CC3)cs1
InChIInChI=1S/C18H22F3N5OS/c1-13-23-14(11-28-13)10-26-8-9-27-12-17(26)3-6-25(7-4-17)16-22-5-2-15(24-16)18(19,20)21/h2,5,11H,3-4,6-10,12H2,1H3
InChIKeyGVJURQPWSYTDJW-UHFFFAOYSA-N
XLogP3.13
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (CID 97396347) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is Cc1nc(CN2CCOCC23CCN(c2nccc(C(F)(F)F)n2)CC3)cs1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The InChIKey is GVJURQPWSYTDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5OS/c1-13-23-14(11-28-13)10-26-8-9-27-12-17(26)3-6-25(7-4-17)16-22-5-2-15(24-16)18(19,20)21/h2,5,11H,3-4,6-10,12H2,1H3.
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 413.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97396347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).