N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine

C21H19F3N2OS — CID 22314046

IUPACN-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
SMILESCOCCN(C)CC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C21H19F3N2OS/c1-26(12-13-27-2)11-3-4-15-5-10-18-19(14-15)28-25-20(18)16-6-8-17(9-7-16)21(22,23)24/h5-10,14H,11-13H2,1-2H3
InChIKeyXDPZYLPPQPPPNA-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.91
Rot. Bonds5

About N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine

N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine (PubChem CID 22314046) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
PubChem CID22314046
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
SMILESCOCCN(C)CC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C21H19F3N2OS/c1-26(12-13-27-2)11-3-4-15-5-10-18-19(14-15)28-25-20(18)16-6-8-17(9-7-16)21(22,23)24/h5-10,14H,11-13H2,1-2H3
InChIKeyXDPZYLPPQPPPNA-UHFFFAOYSA-N
XLogP4.91
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
CID 22313929
3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-ol
CID 135847955
N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine
CID 22314137
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
2-methoxy-N-[[2-methoxy-3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methylethanamine
CID 58563387
N-(2-methoxyethyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 61427131
N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate
CID 157128047
ethane;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline
CID 143095395
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111987751
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
CID 86585419

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
The IUPAC name of N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine (CID 22314046) is N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine is COCCN(C)CC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
The InChIKey is XDPZYLPPQPPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-26(12-13-27-2)11-3-4-15-5-10-18-19(14-15)28-25-20(18)16-6-8-17(9-7-16)21(22,23)24/h5-10,14H,11-13H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine has a molecular weight of 404.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine is sourced from PubChem (CID 22314046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).