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

C21H22FN3O3S2 — CID 18559500

IUPAC2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccc(F)cc2)C2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C21H22FN3O3S2/c1-13-7-14(2)9-17(8-13)25(10-20(26)23-16-5-3-15(22)4-6-16)21-24-18-11-30(27,28)12-19(18)29-21/h3-9,18-19H,10-12H2,1-2H3,(H,23,26)
InChIKeyMRBOBBGOFWTKQP-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.16
Rot. Bonds4

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

2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide (PubChem CID 18559500) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide
PubChem CID18559500
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccc(F)cc2)C2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C21H22FN3O3S2/c1-13-7-14(2)9-17(8-13)25(10-20(26)23-16-5-3-15(22)4-6-16)21-24-18-11-30(27,28)12-19(18)29-21/h3-9,18-19H,10-12H2,1-2H3,(H,23,26)
InChIKeyMRBOBBGOFWTKQP-UHFFFAOYSA-N
XLogP3.16
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide (CID 18559500) is 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide is Cc1cc(C)cc(N(CC(=O)Nc2ccc(F)cc2)C2=NC3CS(=O)(=O)CC3S2)c1.
What is the InChIKey of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide?
The InChIKey is MRBOBBGOFWTKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-13-7-14(2)9-17(8-13)25(10-20(26)23-16-5-3-15(22)4-6-16)21-24-18-11-30(27,28)12-19(18)29-21/h3-9,18-19H,10-12H2,1-2H3,(H,23,26).
What are the key properties of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide?
2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,5-dimethylanilino)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 18559500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).