4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C20H24F3N3O4S — CID 155845849

IUPAC4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3C(COc4ncccn4)CCC32)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-13-3-5-15(24-13)11-21-9-10-22-17-14(4-6-16(17)21)12-23-18-19-7-2-8-20-18;3-2(4,5)1(6)7/h2-3,5,7-8,14,16-17H,4,6,9-12H2,1H3;(H,6,7)
InChIKeyYMJBSHCVMGTRLJ-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.54
Rot. Bonds5

About 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155845849) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155845849
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3C(COc4ncccn4)CCC32)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-13-3-5-15(24-13)11-21-9-10-22-17-14(4-6-16(17)21)12-23-18-19-7-2-8-20-18;3-2(4,5)1(6)7/h2-3,5,7-8,14,16-17H,4,6,9-12H2,1H3;(H,6,7)
InChIKeyYMJBSHCVMGTRLJ-UHFFFAOYSA-N
XLogP3.54
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155845849) is 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOC3C(COc4ncccn4)CCC32)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is YMJBSHCVMGTRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.C2HF3O2/c1-13-3-5-15(24-13)11-21-9-10-22-17-14(4-6-16(17)21)12-23-18-19-7-2-8-20-18;3-2(4,5)1(6)7/h2-3,5,7-8,14,16-17H,4,6,9-12H2,1H3;(H,6,7).
What are the key properties of 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).