N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide

C₁₉H₂₀N₄O₂S — CID 156652794

About N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide

N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 156652794) has the molecular formula C₁₉H₂₀N₄O₂S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide
• PubChem CID: 156652794
• Molecular Formula: C₁₉H₂₀N₄O₂S
• Molecular Weight: 368.46 g/mol
• Exact Mass: 368.13
• IUPAC Name: N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide
• SMILES: O=C(CNC(=O)c1cccnc1)Nc1ccc(SNC23CC(C2)C3)cc1
• InChI: InChI=1S/C19H20N4O2S/c24-17(12-21-18(25)14-2-1-7-20-11-14)22-15-3-5-16(6-4-15)26-23-19-8-13(9-19)10-19/h1-7,11,13,23H,8-10,12H2,(H,21,25)(H,22,24)
• InChIKey: OASWNUSZBDEBHD-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide (CID 156652794) is N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide is O=C(CNC(=O)c1cccnc1)Nc1ccc(SNC23CC(C2)C3)cc1.

What is the InChIKey of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?

The InChIKey is OASWNUSZBDEBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-17(12-21-18(25)14-2-1-7-20-11-14)22-15-3-5-16(6-4-15)26-23-19-8-13(9-19)10-19/h1-7,11,13,23H,8-10,12H2,(H,21,25)(H,22,24).

What are the key properties of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?

N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 156652794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156652794 — identifiers, structure, computed properties (public domain)

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