N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C20H20N8O4S — CID 19577645

About N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 19577645) has the molecular formula C20H20N8O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• PubChem CID: 19577645
• Molecular Formula: C20H20N8O4S
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.13
• IUPAC Name: N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• SMILES: O=C(CSc1nnnn1-c1ccccc1)N/N=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H20N8O4S/c29-19(14-33-20-23-24-25-27(20)16-4-2-1-3-5-16)22-21-13-15-12-17(6-7-18(15)28(30)31)26-8-10-32-11-9-26/h1-7,12-13H,8-11,14H2,(H,22,29)/b21-13+
• InChIKey: RPIOOQPVKDWDNP-FYJGNVAPSA-N
• XLogP: 1.65
• TPSA: 140.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The IUPAC name of N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 19577645) is N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

What is the SMILES notation for N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The canonical SMILES for N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)N/N=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The InChIKey is RPIOOQPVKDWDNP-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H20N8O4S/c29-19(14-33-20-23-24-25-27(20)16-4-2-1-3-5-16)22-21-13-15-12-17(6-7-18(15)28(30)31)26-8-10-32-11-9-26/h1-7,12-13H,8-11,14H2,(H,22,29)/b21-13+.

What are the key properties of N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 468.50 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 19577645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).