(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide

C22H20F4N4O4S — CID 178113495

IUPAC(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc([C@](O)(C(=O)N[C@@H]3CCCOC3)C(F)(F)F)cc2s1
InChIInChI=1S/C22H20F4N4O4S/c23-13-4-6-14(7-5-13)28-19(32)30-20-29-16-8-3-12(10-17(16)35-20)21(33,22(24,25)26)18(31)27-15-2-1-9-34-11-15/h3-8,10,15,33H,1-2,9,11H2,(H,27,31)(H2,28,29,30,32)/t15-,21+/m1/s1
InChIKeyPHSJOEVRAHMWEH-VFNWGFHPSA-N
MW512.49 g/mol
LogP4.12
Rot. Bonds5

About (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide

(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide (PubChem CID 178113495) has the molecular formula C22H20F4N4O4S and a molecular weight of 512.49 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide
PubChem CID178113495
Molecular FormulaC22H20F4N4O4S
Molecular Weight512.49 g/mol
Exact Mass512.11
IUPAC Name(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc([C@](O)(C(=O)N[C@@H]3CCCOC3)C(F)(F)F)cc2s1
InChIInChI=1S/C22H20F4N4O4S/c23-13-4-6-14(7-5-13)28-19(32)30-20-29-16-8-3-12(10-17(16)35-20)21(33,22(24,25)26)18(31)27-15-2-1-9-34-11-15/h3-8,10,15,33H,1-2,9,11H2,(H,27,31)(H2,28,29,30,32)/t15-,21+/m1/s1
InChIKeyPHSJOEVRAHMWEH-VFNWGFHPSA-N
XLogP4.12
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
CID 2966980
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea
CID 17435912
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 40789452
1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113831
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113668
1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide?
The IUPAC name of (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide (CID 178113495) is (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide is O=C(Nc1ccc(F)cc1)Nc1nc2ccc([C@](O)(C(=O)N[C@@H]3CCCOC3)C(F)(F)F)cc2s1.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide?
The InChIKey is PHSJOEVRAHMWEH-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H20F4N4O4S/c23-13-4-6-14(7-5-13)28-19(32)30-20-29-16-8-3-12(10-17(16)35-20)21(33,22(24,25)26)18(31)27-15-2-1-9-34-11-15/h3-8,10,15,33H,1-2,9,11H2,(H,27,31)(H2,28,29,30,32)/t15-,21+/m1/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide?
(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide has a molecular weight of 512.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide is sourced from PubChem (CID 178113495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).