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-ethylbutanamide

C29H37N3O3S2 — CID 43837577

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-ethylbutanamide

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-ethylbutanamide (PubChem CID 43837577) has the molecular formula C29H37N3O3S2 and a molecular weight of 539.77 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-ethylbutanamide.

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-ethylbutanamide
• PubChem CID: 43837577
• Molecular Formula: C29H37N3O3S2
• Molecular Weight: 539.77 g/mol
• Exact Mass: 539.23
• 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-ethylbutanamide
• SMILES: CCC(CC)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C29H37N3O3S2/c1-3-23(4-2)28(33)30-29-32(26-19-37(34,35)20-27(26)36-29)25-12-10-24(11-13-25)31-16-14-22(15-17-31)18-21-8-6-5-7-9-21/h5-13,22-23,26-27H,3-4,14-20H2,1-2H3/b30-29-
• InChIKey: AKUHONBEPQVKKM-FLWNBWAVSA-N
• XLogP: 5.18
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.77
LogP ≤ 5	5.18
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-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?

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-ethylbutanamide (CID 43837577) 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-ethylbutanamide.

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-ethylbutanamide?

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-ethylbutanamide is CCC(CC)C(=O)/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-ethylbutanamide?

The InChIKey is AKUHONBEPQVKKM-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H37N3O3S2/c1-3-23(4-2)28(33)30-29-32(26-19-37(34,35)20-27(26)36-29)25-12-10-24(11-13-25)31-16-14-22(15-17-31)18-21-8-6-5-7-9-21/h5-13,22-23,26-27H,3-4,14-20H2,1-2H3/b30-29-.

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-ethylbutanamide?

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-ethylbutanamide has a molecular weight of 539.77 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethylbutanamide is sourced from PubChem (CID 43837577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).