N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C26H32N8O4S6 — CID 4756299

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4756299) has the molecular formula C26H32N8O4S6 and a molecular weight of 713.00 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4756299
• Molecular Formula: C26H32N8O4S6
• Molecular Weight: 713.00 g/mol
• Exact Mass: 712.09
• IUPAC Name: N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CC(C)Cc1nnc(NC(=O)CCCN2C(=O)C(=C3SC(=S)N(CCCC(=O)Nc4nnc(CC(C)C)s4)C3=O)SC2=S)s1
• InChI: InChI=1S/C26H32N8O4S6/c1-13(2)11-17-29-31-23(41-17)27-15(35)7-5-9-33-21(37)19(43-25(33)39)20-22(38)34(26(40)44-20)10-6-8-16(36)28-24-32-30-18(42-24)12-14(3)4/h13-14H,5-12H2,1-4H3,(H,27,31,35)(H,28,32,36)
• InChIKey: DNMBEHHZIOJEBM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4756299) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CC(C)Cc1nnc(NC(=O)CCCN2C(=O)C(=C3SC(=S)N(CCCC(=O)Nc4nnc(CC(C)C)s4)C3=O)SC2=S)s1.

What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is DNMBEHHZIOJEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4S6/c1-13(2)11-17-29-31-23(41-17)27-15(35)7-5-9-33-21(37)19(43-25(33)39)20-22(38)34(26(40)44-20)10-6-8-16(36)28-24-32-30-18(42-24)12-14(3)4/h13-14H,5-12H2,1-4H3,(H,27,31,35)(H,28,32,36).

What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 713.00 g/mol, XLogP of 4.86, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[5-[3-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4756299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).