2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide

C26H26N4O4S — CID 55911542

IUPAC2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide
SMILESO=C(NCCCN1c2ccccc2Sc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C26H26N4O4S/c31-26(20-18-19(30(32)33)10-11-21(20)28-14-16-34-17-15-28)27-12-5-13-29-22-6-1-3-8-24(22)35-25-9-4-2-7-23(25)29/h1-4,6-11,18H,5,12-17H2,(H,27,31)
InChIKeyJQNYZQIQJJGYRD-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.85
Rot. Bonds7

About 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide

2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide (PubChem CID 55911542) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide
PubChem CID55911542
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide
SMILESO=C(NCCCN1c2ccccc2Sc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C26H26N4O4S/c31-26(20-18-19(30(32)33)10-11-21(20)28-14-16-34-17-15-28)27-12-5-13-29-22-6-1-3-8-24(22)35-25-9-4-2-7-23(25)29/h1-4,6-11,18H,5,12-17H2,(H,27,31)
InChIKeyJQNYZQIQJJGYRD-UHFFFAOYSA-N
XLogP4.85
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide (CID 55911542) is 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide is O=C(NCCCN1c2ccccc2Sc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide?
The InChIKey is JQNYZQIQJJGYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c31-26(20-18-19(30(32)33)10-11-21(20)28-14-16-34-17-15-28)27-12-5-13-29-22-6-1-3-8-24(22)35-25-9-4-2-7-23(25)29/h1-4,6-11,18H,5,12-17H2,(H,27,31).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide?
2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide has a molecular weight of 490.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-nitro-N-(3-phenothiazin-10-ylpropyl)benzamide is sourced from PubChem (CID 55911542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).