N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide

C20H20F3N3O2S — CID 71790439

IUPACN-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide
SMILESCOc1cccc(CCNC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)c1
InChIInChI=1S/C20H20F3N3O2S/c1-26(12-17(27)24-10-9-13-5-3-6-14(11-13)28-2)19-25-18-15(20(21,22)23)7-4-8-16(18)29-19/h3-8,11H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyUWQBFTXSDUZNMQ-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.12
Rot. Bonds7

About N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide

N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide (PubChem CID 71790439) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide
PubChem CID71790439
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide
SMILESCOc1cccc(CCNC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)c1
InChIInChI=1S/C20H20F3N3O2S/c1-26(12-17(27)24-10-9-13-5-3-6-14(11-13)28-2)19-25-18-15(20(21,22)23)7-4-8-16(18)29-19/h3-8,11H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyUWQBFTXSDUZNMQ-UHFFFAOYSA-N
XLogP4.12
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605583
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605786
2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide
CID 71790428
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
CID 90605768
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 113175282
N-[2-(3-methoxyphenyl)ethyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000453
2-[acetyl(cyclopropyl)amino]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 113158342
N-(2,5-dimethoxyphenyl)-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605850
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 71790414
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 110678832

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide (CID 71790439) is N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide is COc1cccc(CCNC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide?
The InChIKey is UWQBFTXSDUZNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-26(12-17(27)24-10-9-13-5-3-6-14(11-13)28-2)19-25-18-15(20(21,22)23)7-4-8-16(18)29-19/h3-8,11H,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide?
N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide has a molecular weight of 423.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetamide is sourced from PubChem (CID 71790439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).