N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C28H27F2N5O5S — CID 170164308

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170164308) has the molecular formula C28H27F2N5O5S and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170164308
• Molecular Formula: C28H27F2N5O5S
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(F)cc4F)cc2)OCCO3)c1
• InChI: InChI=1S/C28H27F2N5O5S/c29-19-5-6-21(22(30)10-19)16-1-3-17(4-2-16)26(37)34-13-24(36)35-15-28(39-7-8-40-28)11-23(35)27(38)33-12-20-9-18(14-41-20)25(31)32/h1-6,9-10,14,23H,7-8,11-13,15H2,(H3,31,32)(H,33,38)(H,34,37)
• InChIKey: USBZXMRKQBYCPE-UHFFFAOYSA-N
• XLogP: 2.37
• 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	583.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
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-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170164308) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]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-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(F)cc4F)cc2)OCCO3)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is USBZXMRKQBYCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O5S/c29-19-5-6-21(22(30)10-19)16-1-3-17(4-2-16)26(37)34-13-24(36)35-15-28(39-7-8-40-28)11-23(35)27(38)33-12-20-9-18(14-41-20)25(31)32/h1-6,9-10,14,23H,7-8,11-13,15H2,(H3,31,32)(H,33,38)(H,34,37).

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 2.37, 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-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170164308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).