N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide

C25H26N4O2S2 — CID 3288196

About N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide

N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide (PubChem CID 3288196) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
• PubChem CID: 3288196
• Molecular Formula: C25H26N4O2S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.15
• IUPAC Name: N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(C)ccc21
• InChI: InChI=1S/C25H26N4O2S2/c1-3-11-29-21-10-9-19(2)16-22(21)33-25(29)26-23(30)17-32-18-24(31)28-14-12-27(13-15-28)20-7-5-4-6-8-20/h1,4-10,16H,11-15,17-18H2,2H3/b26-25-
• InChIKey: DHAFPYLHVBDYQX-QPLCGJKRSA-N
• XLogP: 3.15
• TPSA: 57.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

The IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide (CID 3288196) is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide.

What is the SMILES notation for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

The canonical SMILES for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide is C#CCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(C)ccc21.

What is the InChIKey of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

The InChIKey is DHAFPYLHVBDYQX-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-3-11-29-21-10-9-19(2)16-22(21)33-25(29)26-23(30)17-32-18-24(31)28-14-12-27(13-15-28)20-7-5-4-6-8-20/h1,4-10,16H,11-15,17-18H2,2H3/b26-25-.

What are the key properties of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide has a molecular weight of 478.64 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide is sourced from PubChem (CID 3288196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).