(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

C28H23F4N3O3S — CID 164611128

IUPAC(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIInChI=1S/C28H23F4N3O3S/c1-27(2)14-19(27)25(37)35-26-34-21-9-7-18(13-23(21)39-26)38-17-6-8-20(29)22(12-17)33-24(36)11-15-4-3-5-16(10-15)28(30,31)32/h3-10,12-13,19H,11,14H2,1-2H3,(H,33,36)(H,34,35,37)/t19-/m1/s1
InChIKeyWANGYKOAXRTHJB-LJQANCHMSA-N
MW557.57 g/mol
LogP7.41
Rot. Bonds7

About (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 164611128) has the molecular formula C28H23F4N3O3S and a molecular weight of 557.57 g/mol. Its IUPAC name is (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID164611128
Molecular FormulaC28H23F4N3O3S
Molecular Weight557.57 g/mol
Exact Mass557.14
IUPAC Name(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIInChI=1S/C28H23F4N3O3S/c1-27(2)14-19(27)25(37)35-26-34-21-9-7-18(13-23(21)39-26)38-17-6-8-20(29)22(12-17)33-24(36)11-15-4-3-5-16(10-15)28(30,31)32/h3-10,12-13,19H,11,14H2,1-2H3,(H,33,36)(H,34,35,37)/t19-/m1/s1
InChIKeyWANGYKOAXRTHJB-LJQANCHMSA-N
XLogP7.41
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate
CID 168877329
N-[5-[[7-cyano-2-(methylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 145112384
N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219901
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440903
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[(3-methylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440915
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440892
N-(2-fluoro-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 18190867
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
N-[6-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289824
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
2-(2-chloro-6-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2085098

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 164611128) is (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1.
What is the InChIKey of (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is WANGYKOAXRTHJB-LJQANCHMSA-N. The full InChI is InChI=1S/C28H23F4N3O3S/c1-27(2)14-19(27)25(37)35-26-34-21-9-7-18(13-23(21)39-26)38-17-6-8-20(29)22(12-17)33-24(36)11-15-4-3-5-16(10-15)28(30,31)32/h3-10,12-13,19H,11,14H2,1-2H3,(H,33,36)(H,34,35,37)/t19-/m1/s1.
What are the key properties of (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 164611128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).