2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide

C21H18F3N3O4S — CID 166375586

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)Nc1ccc(NCCO)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)15-8-13(2-3-16(15)25-5-6-28)26-19(29)9-14-10-32-20(27-14)12-1-4-17-18(7-12)31-11-30-17/h1-4,7-8,10,25,28H,5-6,9,11H2,(H,26,29)
InChIKeyFZXANRDQBOYYRA-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.14
Rot. Bonds7

About 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 166375586) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide
PubChem CID166375586
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)Nc1ccc(NCCO)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)15-8-13(2-3-16(15)25-5-6-28)26-19(29)9-14-10-32-20(27-14)12-1-4-17-18(7-12)31-11-30-17/h1-4,7-8,10,25,28H,5-6,9,11H2,(H,26,29)
InChIKeyFZXANRDQBOYYRA-UHFFFAOYSA-N
XLogP4.14
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
N-[4-acetamido-2-(trifluoromethyl)phenyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 16605105
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16563397
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 33141890
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608519
N-(1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333343
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 16579285
N-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062453
2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid
CID 119217490
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 27667849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide (CID 166375586) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)Nc1ccc(NCCO)c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FZXANRDQBOYYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)15-8-13(2-3-16(15)25-5-6-28)26-19(29)9-14-10-32-20(27-14)12-1-4-17-18(7-12)31-11-30-17/h1-4,7-8,10,25,28H,5-6,9,11H2,(H,26,29).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 465.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166375586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).