3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide

C21H18F3N3O3S — CID 26007926

IUPAC3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide
SMILESO=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)20(30,19-27-15-6-1-2-7-16(15)31-19)11-17(28)25-14-5-3-4-12(10-14)18(29)26-13-8-9-13/h1-7,10,13,30H,8-9,11H2,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyXPILQLQIKVMJNU-FQEVSTJZSA-N
MW449.45 g/mol
LogP3.97
Rot. Bonds6

About 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide

3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide (PubChem CID 26007926) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide
PubChem CID26007926
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide
SMILESO=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)20(30,19-27-15-6-1-2-7-16(15)31-19)11-17(28)25-14-5-3-4-12(10-14)18(29)26-13-8-9-13/h1-7,10,13,30H,8-9,11H2,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyXPILQLQIKVMJNU-FQEVSTJZSA-N
XLogP3.97
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide with MolForge

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Related Compounds

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-(3-hydroxypropyl)butanamide
CID 110888396
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
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-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640
(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide
CID 97317284
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
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-cyclopropyl-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 24535194
N-cyclopropyl-3-[[2-[(2-phenylacetyl)amino]acetyl]amino]benzamide
CID 26110998

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide (CID 26007926) is 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide is O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide?
The InChIKey is XPILQLQIKVMJNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)20(30,19-27-15-6-1-2-7-16(15)31-19)11-17(28)25-14-5-3-4-12(10-14)18(29)26-13-8-9-13/h1-7,10,13,30H,8-9,11H2,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide?
3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide has a molecular weight of 449.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 26007926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).