4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C15H18F3N5O4S — CID 58040093

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCS(=O)(=O)CC3)n2)o1
InChIInChI=1S/C15H18F3N5O4S/c1-10-2-3-11(27-10)8-19-12-20-13(23-4-6-28(24,25)7-5-23)22-14(21-12)26-9-15(16,17)18/h2-3H,4-9H2,1H3,(H,19,20,21,22)
InChIKeyZCBSDDHBAVUZSW-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.56
Rot. Bonds6

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 58040093) has the molecular formula C15H18F3N5O4S and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID58040093
Molecular FormulaC15H18F3N5O4S
Molecular Weight421.40 g/mol
Exact Mass421.10
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCS(=O)(=O)CC3)n2)o1
InChIInChI=1S/C15H18F3N5O4S/c1-10-2-3-11(27-10)8-19-12-20-13(23-4-6-28(24,25)7-5-23)22-14(21-12)26-9-15(16,17)18/h2-3H,4-9H2,1H3,(H,19,20,21,22)
InChIKeyZCBSDDHBAVUZSW-UHFFFAOYSA-N
XLogP1.56
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 58040093) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is Cc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCS(=O)(=O)CC3)n2)o1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is ZCBSDDHBAVUZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O4S/c1-10-2-3-11(27-10)8-19-12-20-13(23-4-6-28(24,25)7-5-23)22-14(21-12)26-9-15(16,17)18/h2-3H,4-9H2,1H3,(H,19,20,21,22).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 421.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).