1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol

C17H23F3N4OS — CID 133322102

IUPAC1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol
SMILESCN1CCN(CC(O)CN(C)c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C17H23F3N4OS/c1-22-5-7-24(8-6-22)11-13(25)10-23(2)16-21-14-9-12(17(18,19)20)3-4-15(14)26-16/h3-4,9,13,25H,5-8,10-11H2,1-2H3
InChIKeyJERRRTDGFOPTJJ-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.36
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol

1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol (PubChem CID 133322102) has the molecular formula C17H23F3N4OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol
PubChem CID133322102
Molecular FormulaC17H23F3N4OS
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Name1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol
SMILESCN1CCN(CC(O)CN(C)c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C17H23F3N4OS/c1-22-5-7-24(8-6-22)11-13(25)10-23(2)16-21-14-9-12(17(18,19)20)3-4-15(14)26-16/h3-4,9,13,25H,5-8,10-11H2,1-2H3
InChIKeyJERRRTDGFOPTJJ-UHFFFAOYSA-N
XLogP2.36
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

2-(4-Benzylpiperazin-1-yl)-1,3-benzothiazole
CID 1484933
1-[4-[(1,3-Benzothiazol-2-ylamino)methyl]-2-fluorophenyl]piperidin-4-ol
CID 53522969
1-(4-(Trifluoromethyl)benzo[d]thiazol-2-yl)azetidin-3-ol
CID 71778991
(2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 94102557
1-(1,3-Benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
CID 70730513
2-[4-[(4-Methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 9883686
5,6-Dimethyl-2-morpholino-1,3-benzothiazole
CID 16849831
4-(6-Methyl-1,3-benzothiazol-2-yl)morpholine
CID 101487127
4-(5-Methyl-1,3-benzothiazol-2-yl)morpholine
CID 101487130
2-(N-(2-Benzothiazolyl)-N-benzylamino)ethanol
CID 10469125
2-(4-{[3-(Trifluoromethyl)phenyl]methyl}piperazin-1-yl)-1,3-benzothiazole
CID 1484931
2-[2-(Trifluoromethyl)morpholin-4-yl]-1,3-benzothiazole
CID 56868855

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol (CID 133322102) is 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol is CN1CCN(CC(O)CN(C)c2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol?
The InChIKey is JERRRTDGFOPTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4OS/c1-22-5-7-24(8-6-22)11-13(25)10-23(2)16-21-14-9-12(17(18,19)20)3-4-15(14)26-16/h3-4,9,13,25H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol?
1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol has a molecular weight of 388.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol is sourced from PubChem (CID 133322102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).