2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol

C20H24FN5O2S — CID 123434021

IUPAC2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol
SMILESCc1ccc2nc(NC(O)N3CCN(c4ncc(CCO)cc4F)CC3)sc2c1
InChIInChI=1S/C20H24FN5O2S/c1-13-2-3-16-17(10-13)29-19(23-16)24-20(28)26-7-5-25(6-8-26)18-15(21)11-14(4-9-27)12-22-18/h2-3,10-12,20,27-28H,4-9H2,1H3,(H,23,24)
InChIKeyFKTFNVHIQANOJA-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.18
Rot. Bonds6

About 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol

2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol (PubChem CID 123434021) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol
PubChem CID123434021
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC Name2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol
SMILESCc1ccc2nc(NC(O)N3CCN(c4ncc(CCO)cc4F)CC3)sc2c1
InChIInChI=1S/C20H24FN5O2S/c1-13-2-3-16-17(10-13)29-19(23-16)24-20(28)26-7-5-25(6-8-26)18-15(21)11-14(4-9-27)12-22-18/h2-3,10-12,20,27-28H,4-9H2,1H3,(H,23,24)
InChIKeyFKTFNVHIQANOJA-UHFFFAOYSA-N
XLogP2.18
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol with MolForge

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Related Compounds

2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
CID 134484949
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 88547480
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
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 123363332
N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine
CID 58033166
(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
6-methyl-N-(1-phenylethyl)-1,3-benzothiazol-2-amine
CID 78908879
N-[1-(4-chlorophenyl)ethyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142758
N-(3-ethylpentan-2-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 79143180
N-(1-methoxybutan-2-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 79143101
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol?
The IUPAC name of 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol (CID 123434021) is 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol is Cc1ccc2nc(NC(O)N3CCN(c4ncc(CCO)cc4F)CC3)sc2c1.
What is the InChIKey of 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol?
The InChIKey is FKTFNVHIQANOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-13-2-3-16-17(10-13)29-19(23-16)24-20(28)26-7-5-25(6-8-26)18-15(21)11-14(4-9-27)12-22-18/h2-3,10-12,20,27-28H,4-9H2,1H3,(H,23,24).
What are the key properties of 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol?
2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol has a molecular weight of 417.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 123434021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).