(3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine

C26H36F3N5S — CID 166796174

IUPAC(3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine
SMILESC/C(=C\C=C1/CSc2cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c2N1)N1CC2CCC1C2
InChIInChI=1S/C26H36F3N5S/c1-17(34-15-18-3-5-22(34)12-18)2-4-21-16-35-24-14-19(26(27,28)29)13-23(25(24)32-21)31-20-6-9-33(10-7-20)11-8-30/h2,4,13-14,18,20,22,31-32H,3,5-12,15-16,30H2,1H3/b17-2+,21-4+
InChIKeyXXSLLBDWCPJFMP-TXZWMCEHSA-N
MW507.67 g/mol
LogP5.33
Rot. Bonds6

About (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine

(3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine (PubChem CID 166796174) has the molecular formula C26H36F3N5S and a molecular weight of 507.67 g/mol. Its IUPAC name is (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine.

Molecular Properties

Compound Name(3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine
PubChem CID166796174
Molecular FormulaC26H36F3N5S
Molecular Weight507.67 g/mol
Exact Mass507.26
IUPAC Name(3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine
SMILESC/C(=C\C=C1/CSc2cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c2N1)N1CC2CCC1C2
InChIInChI=1S/C26H36F3N5S/c1-17(34-15-18-3-5-22(34)12-18)2-4-21-16-35-24-14-19(26(27,28)29)13-23(25(24)32-21)31-20-6-9-33(10-7-20)11-8-30/h2,4,13-14,18,20,22,31-32H,3,5-12,15-16,30H2,1H3/b17-2+,21-4+
InChIKeyXXSLLBDWCPJFMP-TXZWMCEHSA-N
XLogP5.33
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine?
The IUPAC name of (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine (CID 166796174) is (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine.
What is the SMILES notation for (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine?
The canonical SMILES for (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine is C/C(=C\C=C1/CSc2cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c2N1)N1CC2CCC1C2.
What is the InChIKey of (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine?
The InChIKey is XXSLLBDWCPJFMP-TXZWMCEHSA-N. The full InChI is InChI=1S/C26H36F3N5S/c1-17(34-15-18-3-5-22(34)12-18)2-4-21-16-35-24-14-19(26(27,28)29)13-23(25(24)32-21)31-20-6-9-33(10-7-20)11-8-30/h2,4,13-14,18,20,22,31-32H,3,5-12,15-16,30H2,1H3/b17-2+,21-4+.
What are the key properties of (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine?
(3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine has a molecular weight of 507.67 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine is sourced from PubChem (CID 166796174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).