N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C22H32N8O4S4 — CID 4756080

About N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4756080) has the molecular formula C22H32N8O4S4 and a molecular weight of 600.82 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4756080
• Molecular Formula: C22H32N8O4S4
• Molecular Weight: 600.82 g/mol
• Exact Mass: 600.14
• IUPAC Name: N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: CN1CCN(NC(=O)CCN2C(=O)C(=C3SC(=S)N(CCC(=O)NN4CCN(C)CC4)C3=O)SC2=S)CC1
• InChI: InChI=1S/C22H32N8O4S4/c1-25-7-11-27(12-8-25)23-15(31)3-5-29-19(33)17(37-21(29)35)18-20(34)30(22(36)38-18)6-4-16(32)24-28-13-9-26(2)10-14-28/h3-14H2,1-2H3,(H,23,31)(H,24,32)
• InChIKey: ZHTIPNAHONDPSL-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 111.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.82
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4756080) is N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CN1CCN(NC(=O)CCN2C(=O)C(=C3SC(=S)N(CCC(=O)NN4CCN(C)CC4)C3=O)SC2=S)CC1.

What is the InChIKey of N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is ZHTIPNAHONDPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O4S4/c1-25-7-11-27(12-8-25)23-15(31)3-5-29-19(33)17(37-21(29)35)18-20(34)30(22(36)38-18)6-4-16(32)24-28-13-9-26(2)10-14-28/h3-14H2,1-2H3,(H,23,31)(H,24,32).

What are the key properties of N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 600.82 g/mol, XLogP of -0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylpiperazin-1-yl)-3-[5-[3-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4756080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).