N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C28H33N3O3S2 — CID 19114566

About N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 19114566) has the molecular formula C28H33N3O3S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 19114566
• Molecular Formula: C28H33N3O3S2
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: COc1ccc(C(CNC(=O)CCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)N2CCCCC2)cc1
• InChI: InChI=1S/C28H33N3O3S2/c1-20-6-8-21(9-7-20)18-25-27(33)31(28(35)36-25)17-14-26(32)29-19-24(30-15-4-3-5-16-30)22-10-12-23(34-2)13-11-22/h6-13,18,24H,3-5,14-17,19H2,1-2H3,(H,29,32)/b25-18-
• InChIKey: KRTDXHONUUSKCC-BWAHOGKJSA-N
• XLogP: 4.94
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 19114566) is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccc(C(CNC(=O)CCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)N2CCCCC2)cc1.

What is the InChIKey of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is KRTDXHONUUSKCC-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H33N3O3S2/c1-20-6-8-21(9-7-20)18-25-27(33)31(28(35)36-25)17-14-26(32)29-19-24(30-15-4-3-5-16-30)22-10-12-23(34-2)13-11-22/h6-13,18,24H,3-5,14-17,19H2,1-2H3,(H,29,32)/b25-18-.

What are the key properties of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 523.72 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 19114566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).