6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C27H31N5O2S2 — CID 6315815

About 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 6315815) has the molecular formula C27H31N5O2S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 6315815
• Molecular Formula: C27H31N5O2S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.19
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C27H31N5O2S2/c1-4-11-32-26(34)23(36-27(32)35)16-21-19(3)22(17-28)25(33)31(5-2)24(21)30-14-12-29(13-15-30)18-20-9-7-6-8-10-20/h6-10,16H,4-5,11-15,18H2,1-3H3/b23-16-
• InChIKey: GYVLCENBJOKPAQ-KQWNVCNZSA-N
• XLogP: 3.98
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	3.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 6315815) is 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(Cc3ccccc3)CC2)SC1=S.

What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is GYVLCENBJOKPAQ-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H31N5O2S2/c1-4-11-32-26(34)23(36-27(32)35)16-21-19(3)22(17-28)25(33)31(5-2)24(21)30-14-12-29(13-15-30)18-20-9-7-6-8-10-20/h6-10,16H,4-5,11-15,18H2,1-3H3/b23-16-.

What are the key properties of 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 521.71 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6315815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).