2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide

C22H22F3N3O3S2 — CID 92669327

IUPAC2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1C
InChIInChI=1S/C22H22F3N3O3S2/c1-13-7-8-15(9-14(13)2)28(21-27-18-11-33(30,31)12-19(18)32-21)10-20(29)26-17-6-4-3-5-16(17)22(23,24)25/h3-9,18-19H,10-12H2,1-2H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyPEGADRXPRROTHS-MOPGFXCFSA-N
MW497.56 g/mol
LogP4.04
Rot. Bonds4

About 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide

2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 92669327) has the molecular formula C22H22F3N3O3S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID92669327
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1C
InChIInChI=1S/C22H22F3N3O3S2/c1-13-7-8-15(9-14(13)2)28(21-27-18-11-33(30,31)12-19(18)32-21)10-20(29)26-17-6-4-3-5-16(17)22(23,24)25/h3-9,18-19H,10-12H2,1-2H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyPEGADRXPRROTHS-MOPGFXCFSA-N
XLogP4.04
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 92669327) is 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1C.
What is the InChIKey of 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PEGADRXPRROTHS-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2/c1-13-7-8-15(9-14(13)2)28(21-27-18-11-33(30,31)12-19(18)32-21)10-20(29)26-17-6-4-3-5-16(17)22(23,24)25/h3-9,18-19H,10-12H2,1-2H3,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,4-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 92669327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).