(2S)-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]-2-methylbutanamide

C28H35N3O3S2 — CID 124764734

About (2S)-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]-2-methylbutanamide

(2S)-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]-2-methylbutanamide (PubChem CID 124764734) has the molecular formula C28H35N3O3S2 and a molecular weight of 525.74 g/mol. Its IUPAC name is (2S)-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]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-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]-2-methylbutanamide
• PubChem CID: 124764734
• Molecular Formula: C28H35N3O3S2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.21
• IUPAC Name: (2S)-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]-2-methylbutanamide
• SMILES: CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C28H35N3O3S2/c1-3-20(2)27(32)29-28-31(25-18-36(33,34)19-26(25)35-28)24-11-9-23(10-12-24)30-15-13-22(14-16-30)17-21-7-5-4-6-8-21/h4-12,20,22,25-26H,3,13-19H2,1-2H3/b29-28-/t20-,25+,26+/m0/s1
• InChIKey: ICOVFACSVIKABY-RXPWVTKISA-N
• XLogP: 4.79
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	4.79
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 (2S)-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]-2-methylbutanamide?

The IUPAC name of (2S)-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]-2-methylbutanamide (CID 124764734) is (2S)-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]-2-methylbutanamide.

What is the SMILES notation for (2S)-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]-2-methylbutanamide?

The canonical SMILES for (2S)-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]-2-methylbutanamide is CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1.

What is the InChIKey of (2S)-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]-2-methylbutanamide?

The InChIKey is ICOVFACSVIKABY-RXPWVTKISA-N. The full InChI is InChI=1S/C28H35N3O3S2/c1-3-20(2)27(32)29-28-31(25-18-36(33,34)19-26(25)35-28)24-11-9-23(10-12-24)30-15-13-22(14-16-30)17-21-7-5-4-6-8-21/h4-12,20,22,25-26H,3,13-19H2,1-2H3/b29-28-/t20-,25+,26+/m0/s1.

What are the key properties of (2S)-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]-2-methylbutanamide?

(2S)-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]-2-methylbutanamide has a molecular weight of 525.74 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-2-methylbutanamide is sourced from PubChem (CID 124764734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).