N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C27H19F3N4O3S — CID 46222581

IUPACN-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C27H19F3N4O3S/c28-27(29,30)17-4-1-3-15(11-17)12-23(35)32-18-5-2-6-19(13-18)37-22-10-9-21-24(20(22)14-31)38-26(33-21)34-25(36)16-7-8-16/h1-6,9-11,13,16H,7-8,12H2,(H,32,35)(H,33,34,36)
InChIKeyLWHUINHGFIXZQT-UHFFFAOYSA-N
MW536.54 g/mol
LogP6.51
Rot. Bonds7

About N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 46222581) has the molecular formula C27H19F3N4O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID46222581
Molecular FormulaC27H19F3N4O3S
Molecular Weight536.54 g/mol
Exact Mass536.11
IUPAC NameN-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C27H19F3N4O3S/c28-27(29,30)17-4-1-3-15(11-17)12-23(35)32-18-5-2-6-19(13-18)37-22-10-9-21-24(20(22)14-31)38-26(33-21)34-25(36)16-7-8-16/h1-6,9-11,13,16H,7-8,12H2,(H,32,35)(H,33,34,36)
InChIKeyLWHUINHGFIXZQT-UHFFFAOYSA-N
XLogP6.51
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 46222581) is N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is N#Cc1c(Oc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is LWHUINHGFIXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O3S/c28-27(29,30)17-4-1-3-15(11-17)12-23(35)32-18-5-2-6-19(13-18)37-22-10-9-21-24(20(22)14-31)38-26(33-21)34-25(36)16-7-8-16/h1-6,9-11,13,16H,7-8,12H2,(H,32,35)(H,33,34,36).
What are the key properties of N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 536.54 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-6-[3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46222581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).