2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C22H18F3N3O3S — CID 24586323

IUPAC2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)C1=O
InChIInChI=1S/C22H18F3N3O3S/c1-13-20(30)28(17-7-2-3-8-18(17)31-13)12-19(29)27-21-26-11-16(32-21)10-14-5-4-6-15(9-14)22(23,24)25/h2-9,11,13H,10,12H2,1H3,(H,26,27,29)
InChIKeyDXWWQIBFDCVSOW-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.51
Rot. Bonds5

About 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 24586323) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID24586323
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)C1=O
InChIInChI=1S/C22H18F3N3O3S/c1-13-20(30)28(17-7-2-3-8-18(17)31-13)12-19(29)27-21-26-11-16(32-21)10-14-5-4-6-15(9-14)22(23,24)25/h2-9,11,13H,10,12H2,1H3,(H,26,27,29)
InChIKeyDXWWQIBFDCVSOW-UHFFFAOYSA-N
XLogP4.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119698306
2-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 51328951
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409460
4-oxo-4-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 37038090
N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 47059650
2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 6204135
N-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 93202751
2-(4-phenylmethoxyphenoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 18836254
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 24573134
2-(4-acetylphenoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 18836246
(3S)-1-ethyl-5-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 51595150
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 33040945

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 24586323) is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is CC1Oc2ccccc2N(CC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)C1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DXWWQIBFDCVSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-13-20(30)28(17-7-2-3-8-18(17)31-13)12-19(29)27-21-26-11-16(32-21)10-14-5-4-6-15(9-14)22(23,24)25/h2-9,11,13H,10,12H2,1H3,(H,26,27,29).
What are the key properties of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 461.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24586323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).