2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide

C26H38N6O2S2 — CID 143928773

About 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide

2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 143928773) has the molecular formula C26H38N6O2S2 and a molecular weight of 530.76 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
• PubChem CID: 143928773
• Molecular Formula: C26H38N6O2S2
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
• SMILES: C=S(=O)(c1ccc2c(c1)N(CCCN1CCN(CCNC(=O)CN)CC1)c1ccccc1S2)N(C)C
• InChI: InChI=1S/C26H38N6O2S2/c1-29(2)36(3,34)21-9-10-25-23(19-21)32(22-7-4-5-8-24(22)35-25)13-6-12-30-15-17-31(18-16-30)14-11-28-26(33)20-27/h4-5,7-10,19H,3,6,11-18,20,27H2,1-2H3,(H,28,33)
• InChIKey: QZDUNVMIIDZJPP-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 85.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide?

The IUPAC name of 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide (CID 143928773) is 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide.

What is the SMILES notation for 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide?

The canonical SMILES for 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide is C=S(=O)(c1ccc2c(c1)N(CCCN1CCN(CCNC(=O)CN)CC1)c1ccccc1S2)N(C)C.

What is the InChIKey of 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide?

The InChIKey is QZDUNVMIIDZJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2S2/c1-29(2)36(3,34)21-9-10-25-23(19-21)32(22-7-4-5-8-24(22)35-25)13-6-12-30-15-17-31(18-16-30)14-11-28-26(33)20-27/h4-5,7-10,19H,3,6,11-18,20,27H2,1-2H3,(H,28,33).

What are the key properties of 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide?

2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 530.76 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 143928773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).