N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine

C21H21F3N2OS — CID 67562830

IUPACN-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine
SMILESC=CCN(C)CCOc1cccc2sc(Cc3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C21H21F3N2OS/c1-3-11-26(2)12-13-27-17-5-4-6-18-20(17)25-19(28-18)14-15-7-9-16(10-8-15)21(22,23)24/h3-10H,1,11-14H2,2H3
InChIKeyOKTIPGUGGPVUKY-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.40
Rot. Bonds8

About N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine

N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine (PubChem CID 67562830) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine
PubChem CID67562830
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC NameN-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine
SMILESC=CCN(C)CCOc1cccc2sc(Cc3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C21H21F3N2OS/c1-3-11-26(2)12-13-27-17-5-4-6-18-20(17)25-19(28-18)14-15-7-9-16(10-8-15)21(22,23)24/h3-10H,1,11-14H2,2H3
InChIKeyOKTIPGUGGPVUKY-UHFFFAOYSA-N
XLogP5.40
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine?
The IUPAC name of N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine (CID 67562830) is N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine is C=CCN(C)CCOc1cccc2sc(Cc3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine?
The InChIKey is OKTIPGUGGPVUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c1-3-11-26(2)12-13-27-17-5-4-6-18-20(17)25-19(28-18)14-15-7-9-16(10-8-15)21(22,23)24/h3-10H,1,11-14H2,2H3.
What are the key properties of N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine?
N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine has a molecular weight of 406.47 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 67562830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).