N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C20H31N5O2S — CID 111674796

About N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111674796) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
• PubChem CID: 111674796
• Molecular Formula: C20H31N5O2S
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.22
• IUPAC Name: N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
• SMILES: CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCCNC(=O)c1cccs1
• InChI: InChI=1S/C20H31N5O2S/c1-4-15(5-2)17-13-16(27-25-17)14-24-20(21-6-3)23-11-8-10-22-19(26)18-9-7-12-28-18/h7,9,12-13,15H,4-6,8,10-11,14H2,1-3H3,(H,22,26)(H2,21,23,24)
• InChIKey: XVUDFZMRRQFMOQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111674796) is N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCCNC(=O)c1cccs1.

What is the InChIKey of N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?

The InChIKey is XVUDFZMRRQFMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-4-15(5-2)17-13-16(27-25-17)14-24-20(21-6-3)23-11-8-10-22-19(26)18-9-7-12-28-18/h7,9,12-13,15H,4-6,8,10-11,14H2,1-3H3,(H,22,26)(H2,21,23,24).

What are the key properties of N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?

N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111674796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).