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

C32H35N3O3S2 — CID 98190620

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

N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (PubChem CID 98190620) has the molecular formula C32H35N3O3S2 and a molecular weight of 573.78 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
• PubChem CID: 98190620
• Molecular Formula: C32H35N3O3S2
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H35N3O3S2/c36-31(16-11-24-7-3-1-4-8-24)33-32-35(29-22-40(37,38)23-30(29)39-32)28-14-12-27(13-15-28)34-19-17-26(18-20-34)21-25-9-5-2-6-10-25/h1-10,12-15,26,29-30H,11,16-23H2/b33-32-/t29-,30-/m1/s1
• InChIKey: WGZANJBBPAHBKG-SWLLEXNGSA-N
• XLogP: 5.38
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?

The IUPAC name of N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (CID 98190620) is N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.

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

The canonical SMILES for N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1.

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

The InChIKey is WGZANJBBPAHBKG-SWLLEXNGSA-N. The full InChI is InChI=1S/C32H35N3O3S2/c36-31(16-11-24-7-3-1-4-8-24)33-32-35(29-22-40(37,38)23-30(29)39-32)28-14-12-27(13-15-28)34-19-17-26(18-20-34)21-25-9-5-2-6-10-25/h1-10,12-15,26,29-30H,11,16-23H2/b33-32-/t29-,30-/m1/s1.

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

N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide has a molecular weight of 573.78 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is sourced from PubChem (CID 98190620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).