2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol

C21H24F3N5O2S — CID 134484949

IUPAC2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
SMILESC[C@@H]1CN(c2ncc(CCO)cc2C(F)(F)F)CCN1C(O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H24F3N5O2S/c1-13-12-28(18-15(21(22,23)24)10-14(6-9-30)11-25-18)7-8-29(13)20(31)27-19-26-16-4-2-3-5-17(16)32-19/h2-5,10-11,13,20,30-31H,6-9,12H2,1H3,(H,26,27)/t13-,20?/m1/s1
InChIKeyHEFWLWDSIDYDFW-CRIUFTBBSA-N
MW467.52 g/mol
LogP3.14
Rot. Bonds6

About 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol

2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol (PubChem CID 134484949) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
PubChem CID134484949
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
SMILESC[C@@H]1CN(c2ncc(CCO)cc2C(F)(F)F)CCN1C(O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H24F3N5O2S/c1-13-12-28(18-15(21(22,23)24)10-14(6-9-30)11-25-18)7-8-29(13)20(31)27-19-26-16-4-2-3-5-17(16)32-19/h2-5,10-11,13,20,30-31H,6-9,12H2,1H3,(H,26,27)/t13-,20?/m1/s1
InChIKeyHEFWLWDSIDYDFW-CRIUFTBBSA-N
XLogP3.14
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 89330447
(1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol
CID 129307175
2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol
CID 123434021
N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 123874857
(1R,2R)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
CID 129307213
N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 140607753
(3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 88875860
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 85148067
(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 144526026
(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 71498812
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
The IUPAC name of 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol (CID 134484949) is 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol.
What is the SMILES notation for 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
The canonical SMILES for 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol is C[C@@H]1CN(c2ncc(CCO)cc2C(F)(F)F)CCN1C(O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
The InChIKey is HEFWLWDSIDYDFW-CRIUFTBBSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-13-12-28(18-15(21(22,23)24)10-14(6-9-30)11-25-18)7-8-29(13)20(31)27-19-26-16-4-2-3-5-17(16)32-19/h2-5,10-11,13,20,30-31H,6-9,12H2,1H3,(H,26,27)/t13-,20?/m1/s1.
What are the key properties of 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol has a molecular weight of 467.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol is sourced from PubChem (CID 134484949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).