[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C17H18F3N5O2S — CID 159930777

IUPAC[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1nc(Nc2sc(C(=O)N3CC4CCC(C3)O4)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2S/c1-8-12(17(18,19)20)5-21-16(23-8)24-13-9(2)22-14(28-13)15(26)25-6-10-3-4-11(7-25)27-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,21,23,24)
InChIKeyGDNYTFLLHFMMQU-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.32
Rot. Bonds3

About [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 159930777) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID159930777
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1nc(Nc2sc(C(=O)N3CC4CCC(C3)O4)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2S/c1-8-12(17(18,19)20)5-21-16(23-8)24-13-9(2)22-14(28-13)15(26)25-6-10-3-4-11(7-25)27-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,21,23,24)
InChIKeyGDNYTFLLHFMMQU-UHFFFAOYSA-N
XLogP3.32
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 159930777) is [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is Cc1nc(Nc2sc(C(=O)N3CC4CCC(C3)O4)nc2C)ncc1C(F)(F)F.
What is the InChIKey of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is GDNYTFLLHFMMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-8-12(17(18,19)20)5-21-16(23-8)24-13-9(2)22-14(28-13)15(26)25-6-10-3-4-11(7-25)27-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,21,23,24).
What are the key properties of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 413.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 159930777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).