6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C30H36N4O3S2 — CID 6316654

About 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6316654) has the molecular formula C30H36N4O3S2 and a molecular weight of 564.78 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316654
• Molecular Formula: C30H36N4O3S2
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.22
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H36N4O3S2/c1-4-13-33-27(32-15-11-23(12-16-32)18-22-9-6-5-7-10-22)24(21(2)25(20-31)28(33)35)19-26-29(36)34(30(38)39-26)14-8-17-37-3/h5-7,9-10,19,23H,4,8,11-18H2,1-3H3/b26-19-
• InChIKey: PJEZUBIAHYQZCA-XHPQRKPJSA-N
• XLogP: 5.14
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 6316654) is 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is PJEZUBIAHYQZCA-XHPQRKPJSA-N. The full InChI is InChI=1S/C30H36N4O3S2/c1-4-13-33-27(32-15-11-23(12-16-32)18-22-9-6-5-7-10-22)24(21(2)25(20-31)28(33)35)19-26-29(36)34(30(38)39-26)14-8-17-37-3/h5-7,9-10,19,23H,4,8,11-18H2,1-3H3/b26-19-.

What are the key properties of 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 564.78 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).