N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide

C31H33N3O4S2 — CID 43837561

About N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide

N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (PubChem CID 43837561) has the molecular formula C31H33N3O4S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
• PubChem CID: 43837561
• Molecular Formula: C31H33N3O4S2
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.19
• IUPAC Name: N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C31H33N3O4S2/c35-30(20-38-27-9-5-2-6-10-27)32-31-34(28-21-40(36,37)22-29(28)39-31)26-13-11-25(12-14-26)33-17-15-24(16-18-33)19-23-7-3-1-4-8-23/h1-14,24,28-29H,15-22H2/b32-31-
• InChIKey: JCTRLDIRPUFFBE-MVJHLKBCSA-N
• XLogP: 4.83
• TPSA: 79.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?

The IUPAC name of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (CID 43837561) is N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.

What is the SMILES notation for N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?

The canonical SMILES for N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is O=C(COc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1.

What is the InChIKey of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?

The InChIKey is JCTRLDIRPUFFBE-MVJHLKBCSA-N. The full InChI is InChI=1S/C31H33N3O4S2/c35-30(20-38-27-9-5-2-6-10-27)32-31-34(28-21-40(36,37)22-29(28)39-31)26-13-11-25(12-14-26)33-17-15-24(16-18-33)19-23-7-3-1-4-8-23/h1-14,24,28-29H,15-22H2/b32-31-.

What are the key properties of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?

N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide has a molecular weight of 575.76 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is sourced from PubChem (CID 43837561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).