2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide

C24H29N3O4S2 — CID 2138389

IUPAC2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-4-31-20-11-7-18(8-12-20)25-23(28)13-27(19-9-5-17(6-10-19)16(2)3)24-26-21-14-33(29,30)15-22(21)32-24/h5-12,16,21-22H,4,13-15H2,1-3H3,(H,25,28)/t21-,22-/m1/s1
InChIKeyABQBPPFCPPUJGP-FGZHOGPDSA-N
MW487.65 g/mol
LogP3.92
Rot. Bonds7

About 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide

2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide (PubChem CID 2138389) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide
PubChem CID2138389
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-4-31-20-11-7-18(8-12-20)25-23(28)13-27(19-9-5-17(6-10-19)16(2)3)24-26-21-14-33(29,30)15-22(21)32-24/h5-12,16,21-22H,4,13-15H2,1-3H3,(H,25,28)/t21-,22-/m1/s1
InChIKeyABQBPPFCPPUJGP-FGZHOGPDSA-N
XLogP3.92
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide with MolForge

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Related Compounds

2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 6591972
2-(N-[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]anilino)-N-(4-fluorophenyl)acetamide
CID 92701773
N-(3,4-dimethylphenyl)-2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,4-dimethylanilino)acetamide
CID 23603810
2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide
CID 23603687
2-(4-ethoxyanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39452982
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 30171602
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 45373181
3-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 19225956
(3aR,6aS)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2141010
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6592100
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 6591937

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide (CID 2138389) is 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ABQBPPFCPPUJGP-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-4-31-20-11-7-18(8-12-20)25-23(28)13-27(19-9-5-17(6-10-19)16(2)3)24-26-21-14-33(29,30)15-22(21)32-24/h5-12,16,21-22H,4,13-15H2,1-3H3,(H,25,28)/t21-,22-/m1/s1.
What are the key properties of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide?
2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide has a molecular weight of 487.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2138389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).