N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C26H26FN5O4S — CID 169199438

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169199438) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 169199438
• Molecular Formula: C26H26FN5O4S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.17
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)Cc2ncc(-c4ccccc4)cc2F)OCCO3)c1
• InChI: InChI=1S/C26H26FN5O4S/c27-20-9-17(16-4-2-1-3-5-16)12-30-21(20)10-23(33)32-15-26(35-6-7-36-26)11-22(32)25(34)31-13-19-8-18(14-37-19)24(28)29/h1-5,8-9,12,14,22H,6-7,10-11,13,15H2,(H3,28,29)(H,31,34)
• InChIKey: ADFWVHBIYCBNRB-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 130.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169199438) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)Cc2ncc(-c4ccccc4)cc2F)OCCO3)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is ADFWVHBIYCBNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c27-20-9-17(16-4-2-1-3-5-16)12-30-21(20)10-23(33)32-15-26(35-6-7-36-26)11-22(32)25(34)31-13-19-8-18(14-37-19)24(28)29/h1-5,8-9,12,14,22H,6-7,10-11,13,15H2,(H3,28,29)(H,31,34).

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-fluoro-5-phenyl-2-pyridinyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169199438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).