3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

C25H18F3N3O3S — CID 86655380

IUPAC3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)c1
InChIInChI=1S/C25H18F3N3O3S/c26-25(27,28)16-4-2-5-17(12-16)29-23(33)15-3-1-6-18(11-15)34-19-9-10-20-21(13-19)35-24(30-20)31-22(32)14-7-8-14/h1-6,9-14H,7-8H2,(H,29,33)(H,30,31,32)
InChIKeyYDFOQWPHLKCZCB-UHFFFAOYSA-N
MW497.50 g/mol
LogP6.71
Rot. Bonds6

About 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86655380) has the molecular formula C25H18F3N3O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID86655380
Molecular FormulaC25H18F3N3O3S
Molecular Weight497.50 g/mol
Exact Mass497.10
IUPAC Name3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)c1
InChIInChI=1S/C25H18F3N3O3S/c26-25(27,28)16-4-2-5-17(12-16)29-23(33)15-3-1-6-18(11-15)34-19-9-10-20-21(13-19)35-24(30-20)31-22(32)14-7-8-14/h1-6,9-14H,7-8H2,(H,29,33)(H,30,31,32)
InChIKeyYDFOQWPHLKCZCB-UHFFFAOYSA-N
XLogP6.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 58349020
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
3-(cyclopentanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3978789
N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59454473
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
CID 87164314
N-[4-(cyclopropanecarbonylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 25275995
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 86655380) is 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)c1.
What is the InChIKey of 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YDFOQWPHLKCZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3S/c26-25(27,28)16-4-2-5-17(12-16)29-23(33)15-3-1-6-18(11-15)34-19-9-10-20-21(13-19)35-24(30-20)31-22(32)14-7-8-14/h1-6,9-14H,7-8H2,(H,29,33)(H,30,31,32).
What are the key properties of 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 497.50 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86655380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).