3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one

C17H20F3N3O3S — CID 112810638

IUPAC3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
SMILESO=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)N1CCN(CCO)CC1
InChIInChI=1S/C17H20F3N3O3S/c18-17(19,20)16(26,15-21-12-3-1-2-4-13(12)27-15)11-14(25)23-7-5-22(6-8-23)9-10-24/h1-4,24,26H,5-11H2
InChIKeyANFZURDDGVGVAC-UHFFFAOYSA-N
MW403.43 g/mol
LogP1.57
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one (PubChem CID 112810638) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
PubChem CID112810638
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
SMILESO=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)N1CCN(CCO)CC1
InChIInChI=1S/C17H20F3N3O3S/c18-17(19,20)16(26,15-21-12-3-1-2-4-13(12)27-15)11-14(25)23-7-5-22(6-8-23)9-10-24/h1-4,24,26H,5-11H2
InChIKeyANFZURDDGVGVAC-UHFFFAOYSA-N
XLogP1.57
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 112808962
3-(1,3-benzothiazol-2-yl)-1-(4-cyclopentylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 112815526
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
CID 112810584
3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 154873885
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 112827377
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide
CID 42937418
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one (CID 112810638) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one is O=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)N1CCN(CCO)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one?
The InChIKey is ANFZURDDGVGVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c18-17(19,20)16(26,15-21-12-3-1-2-4-13(12)27-15)11-14(25)23-7-5-22(6-8-23)9-10-24/h1-4,24,26H,5-11H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one?
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one has a molecular weight of 403.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 112810638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).