N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide

C24H28N8O5S — CID 87637281

About N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide (PubChem CID 87637281) has the molecular formula C24H28N8O5S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide
• PubChem CID: 87637281
• Molecular Formula: C24H28N8O5S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)Nc2ncc([N+](=O)[O-])s2)cn1
• InChI: InChI=1S/C24H28N8O5S/c25-17-4-1-2-5-19(17)28-22(33)20-8-7-16(14-26-20)18(6-3-9-31-10-12-37-13-11-31)29-23(34)30-24-27-15-21(38-24)32(35)36/h1-2,4-5,7-8,14-15,18H,3,6,9-13,25H2,(H,28,33)(H2,27,29,30,34)
• InChIKey: ADGWREHXZYEUHB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 177.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide (CID 87637281) is N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)Nc2ncc([N+](=O)[O-])s2)cn1.

What is the InChIKey of N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide?

The InChIKey is ADGWREHXZYEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O5S/c25-17-4-1-2-5-19(17)28-22(33)20-8-7-16(14-26-20)18(6-3-9-31-10-12-37-13-11-31)29-23(34)30-24-27-15-21(38-24)32(35)36/h1-2,4-5,7-8,14-15,18H,3,6,9-13,25H2,(H,28,33)(H2,27,29,30,34).

What are the key properties of N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide is sourced from PubChem (CID 87637281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).