N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine

C22H26N8S2 — CID 126599483

About N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine

N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine (PubChem CID 126599483) has the molecular formula C22H26N8S2 and a molecular weight of 466.64 g/mol. Its IUPAC name is N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine.

Molecular Properties

• Compound Name: N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine
• PubChem CID: 126599483
• Molecular Formula: C22H26N8S2
• Molecular Weight: 466.64 g/mol
• Exact Mass: 466.17
• IUPAC Name: N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine
• SMILES: C=NCCCCc1ncc(-c2cnc(-c3ncc(-c4cnc(CCCCN=C)[nH]4)s3)s2)[nH]1
• InChI: InChI=1S/C22H26N8S2/c1-23-9-5-3-7-19-25-11-15(29-19)17-13-27-21(31-17)22-28-14-18(32-22)16-12-26-20(30-16)8-4-6-10-24-2/h11-14H,1-10H2,(H,25,29)(H,26,30)
• InChIKey: YBZJWDZFILMLEG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine?

The IUPAC name of N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine (CID 126599483) is N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine.

What is the SMILES notation for N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine?

The canonical SMILES for N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine is C=NCCCCc1ncc(-c2cnc(-c3ncc(-c4cnc(CCCCN=C)[nH]4)s3)s2)[nH]1.

What is the InChIKey of N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine?

The InChIKey is YBZJWDZFILMLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8S2/c1-23-9-5-3-7-19-25-11-15(29-19)17-13-27-21(31-17)22-28-14-18(32-22)16-12-26-20(30-16)8-4-6-10-24-2/h11-14H,1-10H2,(H,25,29)(H,26,30).

What are the key properties of N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine?

N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine has a molecular weight of 466.64 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-[5-[2-[4-(methylideneamino)butyl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]butyl]methanimine is sourced from PubChem (CID 126599483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).