N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C26H17F4N5O3S — CID 71627417

IUPACN-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36)
InChIKeyIIKOGUBERFKZGT-UHFFFAOYSA-N
MW555.51 g/mol
LogP7.11
Rot. Bonds6

About N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 71627417) has the molecular formula C26H17F4N5O3S and a molecular weight of 555.51 g/mol. Its IUPAC name is N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID71627417
Molecular FormulaC26H17F4N5O3S
Molecular Weight555.51 g/mol
Exact Mass555.10
IUPAC NameN-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36)
InChIKeyIIKOGUBERFKZGT-UHFFFAOYSA-N
XLogP7.11
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}carbamate
CID 10279624
Tak-632
CID 46209401
N-[6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 138393290
RIPK3 inhibitor 42
CID 138393293
N-{7-cyano-6-[4-fluoro-3-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
CID 46222580
N-{7-cyano-6-[3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
CID 46222581
3-(1-cyano-1-methylethyl)-N-[3-({2-[(cyclopropylcarbonyl)amino]-7-(hydroxymethyl)-1,3-benzothiazol-6-yl}oxy)phenyl]benzamide
CID 59454465
Methyl 6-[3-({[3-(1-cyano-1-methylethyl)phenyl]carbonyl}amino)phenoxy]-2-[(cyclopropylcarbonyl)amino]-1,3-benzothiazole-7-carboxylate
CID 59454479
N-[3-({7-cyano-2-[(cyclopropylcarbonyl)amino]-1,3-benzothiazol-6-yl}oxy)phenyl]-3-(1-cyano-1-methylethyl)benzamide
CID 59454483
N-{7-cyano-6-[3-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
CID 59454506
N-(6-(4-Fluoro-3-(2-(3-(trifluoromethoxy)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide
CID 141735067
N-[6-[3-[[2-(3,4-dimethylphenyl)acetyl]amino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735070

Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 71627417) is N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is IIKOGUBERFKZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36).
What are the key properties of N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 555.51 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-6-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 71627417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).