(E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine

C18H16F3N3OS — CID 144549967

IUPAC(E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine
SMILESCN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2)nc1
InChIInChI=1S/C18H16F3N3OS/c1-11(22-2)3-4-12-5-8-16(23-10-12)25-13-6-7-14-15(9-13)26-17(24-14)18(19,20)21/h3-11,22H,1-2H3/b4-3+/t11-/m0/s1
InChIKeyPPVRDAMHDRIDTC-UFFNRZRYSA-N
MW379.41 g/mol
LogP5.12
Rot. Bonds5

About (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine

(E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine (PubChem CID 144549967) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine.

Molecular Properties

Compound Name(E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine
PubChem CID144549967
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name(E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine
SMILESCN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2)nc1
InChIInChI=1S/C18H16F3N3OS/c1-11(22-2)3-4-12-5-8-16(23-10-12)25-13-6-7-14-15(9-13)26-17(24-14)18(19,20)21/h3-11,22H,1-2H3/b4-3+/t11-/m0/s1
InChIKeyPPVRDAMHDRIDTC-UFFNRZRYSA-N
XLogP5.12
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine?
The IUPAC name of (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine (CID 144549967) is (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine.
What is the SMILES notation for (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine?
The canonical SMILES for (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine is CN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2)nc1.
What is the InChIKey of (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine?
The InChIKey is PPVRDAMHDRIDTC-UFFNRZRYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-11(22-2)3-4-12-5-8-16(23-10-12)25-13-6-7-14-15(9-13)26-17(24-14)18(19,20)21/h3-11,22H,1-2H3/b4-3+/t11-/m0/s1.
What are the key properties of (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine?
(E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine has a molecular weight of 379.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-N-methyl-4-[6-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-amine is sourced from PubChem (CID 144549967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).