4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide

C21H18F3N3O4S — CID 55721831

IUPAC4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C21H18F3N3O4S/c1-29-17-9-13(11-25)4-7-16(17)30-8-2-3-19(28)27-20-26-15-6-5-14(10-18(15)32-20)31-12-21(22,23)24/h4-7,9-10H,2-3,8,12H2,1H3,(H,26,27,28)
InChIKeyBADNCDSIVKQCPA-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.92
Rot. Bonds9

About 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide

4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 55721831) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide
PubChem CID55721831
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C21H18F3N3O4S/c1-29-17-9-13(11-25)4-7-16(17)30-8-2-3-19(28)27-20-26-15-6-5-14(10-18(15)32-20)31-12-21(22,23)24/h4-7,9-10H,2-3,8,12H2,1H3,(H,26,27,28)
InChIKeyBADNCDSIVKQCPA-UHFFFAOYSA-N
XLogP4.92
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 35727768
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylphenoxy)butanamide
CID 2238971
4-(4-cyano-2-methoxyphenoxy)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55712515
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19202280
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
4-(4-cyano-2-methoxyphenoxy)-N-(6-methoxy-3-pyridinyl)butanamide
CID 46484895
4-(4-cyano-2-methoxyphenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 78789106
4-(4-cyano-2-methoxyphenoxy)-N-(1H-pyrazol-5-yl)butanamide
CID 47835221
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide (CID 55721831) is 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide is COc1cc(C#N)ccc1OCCCC(=O)Nc1nc2ccc(OCC(F)(F)F)cc2s1.
What is the InChIKey of 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is BADNCDSIVKQCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-29-17-9-13(11-25)4-7-16(17)30-8-2-3-19(28)27-20-26-15-6-5-14(10-18(15)32-20)31-12-21(22,23)24/h4-7,9-10H,2-3,8,12H2,1H3,(H,26,27,28).
What are the key properties of 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide?
4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 465.45 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 55721831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).