3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide

C21H21F3N2O3S — CID 112812237

IUPAC3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
SMILESCc1ccccc1OCCN(C)C(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O3S/c1-14-7-3-5-9-16(14)29-12-11-26(2)18(27)13-20(28,21(22,23)24)19-25-15-8-4-6-10-17(15)30-19/h3-10,28H,11-13H2,1-2H3
InChIKeyFGEJSDIQNFDGAY-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.28
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide (PubChem CID 112812237) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
PubChem CID112812237
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
SMILESCc1ccccc1OCCN(C)C(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O3S/c1-14-7-3-5-9-16(14)29-12-11-26(2)18(27)13-20(28,21(22,23)24)19-25-15-8-4-6-10-17(15)30-19/h3-10,28H,11-13H2,1-2H3
InChIKeyFGEJSDIQNFDGAY-UHFFFAOYSA-N
XLogP4.28
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide with MolForge

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Related Compounds

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)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
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
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide
CID 54876653
N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 60675961
3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640
N-methyl-N-[2-(2-methylphenoxy)ethyl]quinoline-2-carboxamide
CID 26979234
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
2-anilino-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 119695619

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide (CID 112812237) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide is Cc1ccccc1OCCN(C)C(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide?
The InChIKey is FGEJSDIQNFDGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-14-7-3-5-9-16(14)29-12-11-26(2)18(27)13-20(28,21(22,23)24)19-25-15-8-4-6-10-17(15)30-19/h3-10,28H,11-13H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide?
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide has a molecular weight of 438.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide is sourced from PubChem (CID 112812237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).