3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide

C21H22F3N3O2S — CID 112808967

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
SMILESCN(C)C(CNC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22F3N3O2S/c1-27(2)16(14-8-4-3-5-9-14)13-25-18(28)12-20(29,21(22,23)24)19-26-15-10-6-7-11-17(15)30-19/h3-11,16,29H,12-13H2,1-2H3,(H,25,28)
InChIKeyWOKYKBITCCWTMI-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.86
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide

3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide (PubChem CID 112808967) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
PubChem CID112808967
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
SMILESCN(C)C(CNC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22F3N3O2S/c1-27(2)16(14-8-4-3-5-9-14)13-25-18(28)12-20(29,21(22,23)24)19-26-15-10-6-7-11-17(15)30-19/h3-11,16,29H,12-13H2,1-2H3,(H,25,28)
InChIKeyWOKYKBITCCWTMI-UHFFFAOYSA-N
XLogP3.86
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(2-morpholin-4-ylpropyl)butanamide
CID 112820591
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 51334843
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
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-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 112812233
3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide (CID 112808967) is 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide is CN(C)C(CNC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide?
The InChIKey is WOKYKBITCCWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-27(2)16(14-8-4-3-5-9-14)13-25-18(28)12-20(29,21(22,23)24)19-26-15-10-6-7-11-17(15)30-19/h3-11,16,29H,12-13H2,1-2H3,(H,25,28).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide has a molecular weight of 437.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide is sourced from PubChem (CID 112808967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).