2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide

C22H26F3N3O4S — CID 87347869

IUPAC2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide
SMILESCC(=O)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C22H26F3N3O4S/c1-13(29)27-32-17-8-7-14(22(23,24)25)10-16(17)19(30)26-20-28(11-15-6-5-9-31-15)12-18(33-20)21(2,3)4/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,27,29)/b26-20+/t15-/m1/s1
InChIKeyUDTOPTBWPAEPKX-VDTAOSLHSA-N
MW485.53 g/mol
LogP4.22
Rot. Bonds5

About 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide

2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide (PubChem CID 87347869) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide
PubChem CID87347869
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide
SMILESCC(=O)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C22H26F3N3O4S/c1-13(29)27-32-17-8-7-14(22(23,24)25)10-16(17)19(30)26-20-28(11-15-6-5-9-31-15)12-18(33-20)21(2,3)4/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,27,29)/b26-20+/t15-/m1/s1
InChIKeyUDTOPTBWPAEPKX-VDTAOSLHSA-N
XLogP4.22
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68555446
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide
CID 71205507
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide
CID 87350392
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide
CID 91158858
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68554393
N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide
CID 67608153
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 71205455
(3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 71205486
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl]carbamic acid
CID 68556092
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide
CID 68621779
5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899436
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943

Frequently Asked Questions

What is the IUPAC name of 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide (CID 87347869) is 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide is CC(=O)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1.
What is the InChIKey of 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide?
The InChIKey is UDTOPTBWPAEPKX-VDTAOSLHSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-13(29)27-32-17-8-7-14(22(23,24)25)10-16(17)19(30)26-20-28(11-15-6-5-9-31-15)12-18(33-20)21(2,3)4/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,27,29)/b26-20+/t15-/m1/s1.
What are the key properties of 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide?
2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide has a molecular weight of 485.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87347869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).