4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

C14H17F3N4S — CID 176911560

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCN1CCN(Cc2cc(C(F)(F)F)cc3sc(N)nc23)CC1
InChIInChI=1S/C14H17F3N4S/c1-20-2-4-21(5-3-20)8-9-6-10(14(15,16)17)7-11-12(9)19-13(18)22-11/h6-7H,2-5,8H2,1H3,(H2,18,19)
InChIKeyGJTVHCPKISQERV-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.64
Rot. Bonds2

About 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 176911560) has the molecular formula C14H17F3N4S and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID176911560
Molecular FormulaC14H17F3N4S
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCN1CCN(Cc2cc(C(F)(F)F)cc3sc(N)nc23)CC1
InChIInChI=1S/C14H17F3N4S/c1-20-2-4-21(5-3-20)8-9-6-10(14(15,16)17)7-11-12(9)19-13(18)22-11/h6-7H,2-5,8H2,1H3,(H2,18,19)
InChIKeyGJTVHCPKISQERV-UHFFFAOYSA-N
XLogP2.64
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 171074242
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 123362955
2-amino-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87417576
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol
CID 59594676
1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine
CID 170864305
3-[(4-methylpiperazin-1-yl)methyl]quinolin-2-amine
CID 62178935
4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
CID 11720251
2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369186
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 58659410
6-bromo-4-ethyl-1,3-benzothiazol-2-amine
CID 3413695

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 176911560) is 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is CN1CCN(Cc2cc(C(F)(F)F)cc3sc(N)nc23)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is GJTVHCPKISQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4S/c1-20-2-4-21(5-3-20)8-9-6-10(14(15,16)17)7-11-12(9)19-13(18)22-11/h6-7H,2-5,8H2,1H3,(H2,18,19).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 330.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 176911560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).