N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene

C29H32FN5O5S — CID 169198744

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene (PubChem CID 169198744) has the molecular formula C29H32FN5O5S and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene
• PubChem CID: 169198744
• Molecular Formula: C29H32FN5O5S
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.21
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene
• SMILES: Cc1ccc(-c2ccccc2)c(F)c1.[H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)CNC=O)OCCO3)c1
• InChI: InChI=1S/C16H21N5O5S.C13H11F/c17-14(18)10-3-11(27-7-10)5-20-15(24)12-4-16(25-1-2-26-16)8-21(12)13(23)6-19-9-22;1-10-7-8-12(13(14)9-10)11-5-3-2-4-6-11/h3,7,9,12H,1-2,4-6,8H2,(H3,17,18)(H,19,22)(H,20,24);2-9H,1H3
• InChIKey: JTLUGOCKKLSLCL-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene (CID 169198744) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene.

What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene is Cc1ccc(-c2ccccc2)c(F)c1.[H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)CNC=O)OCCO3)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene?

The InChIKey is JTLUGOCKKLSLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S.C13H11F/c17-14(18)10-3-11(27-7-10)5-20-15(24)12-4-16(25-1-2-26-16)8-21(12)13(23)6-19-9-22;1-10-7-8-12(13(14)9-10)11-5-3-2-4-6-11/h3,7,9,12H,1-2,4-6,8H2,(H3,17,18)(H,19,22)(H,20,24);2-9H,1H3.

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-(2-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene has a molecular weight of 581.67 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 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-formamidoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;2-fluoro-4-methyl-1-phenylbenzene is sourced from PubChem (CID 169198744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).