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

C21H17F3N2S — CID 22313929

IUPACN-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
SMILESC=CCN(C)CC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C21H17F3N2S/c1-3-12-26(2)13-4-5-15-6-11-18-19(14-15)27-25-20(18)16-7-9-17(10-8-16)21(22,23)24/h3,6-11,14H,1,12-13H2,2H3
InChIKeyMDZRFYPIFWVJTF-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.45
Rot. Bonds4

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

N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine (PubChem CID 22313929) has the molecular formula C21H17F3N2S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
PubChem CID22313929
Molecular FormulaC21H17F3N2S
Molecular Weight386.44 g/mol
Exact Mass386.11
IUPAC NameN-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
SMILESC=CCN(C)CC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C21H17F3N2S/c1-3-12-26(2)13-4-5-15-6-11-18-19(14-15)27-25-20(18)16-7-9-17(10-8-16)21(22,23)24/h3,6-11,14H,1,12-13H2,2H3
InChIKeyMDZRFYPIFWVJTF-UHFFFAOYSA-N
XLogP5.45
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
CID 22314046
N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine
CID 22314137
3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-ol
CID 135847955
4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine
CID 22313888
1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
CID 166522965
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 154621355
[2-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol
CID 131866706
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine (CID 22313929) is N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine is C=CCN(C)CC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
The InChIKey is MDZRFYPIFWVJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2S/c1-3-12-26(2)13-4-5-15-6-11-18-19(14-15)27-25-20(18)16-7-9-17(10-8-16)21(22,23)24/h3,6-11,14H,1,12-13H2,2H3.
What are the key properties of N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine?
N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine has a molecular weight of 386.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine is sourced from PubChem (CID 22313929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).