N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide

C22H28N8O2S — CID 130373791

About N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide

N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (PubChem CID 130373791) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 130373791
• Molecular Formula: C22H28N8O2S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.21
• IUPAC Name: N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc3c(c2)NNN3)[nH]1
• InChI: InChI=1S/C22H28N8O2S/c1-23-20(31)6-4-2-3-5-15(10-26-22(32)19-12-24-13-33-19)21-25-11-18(27-21)14-7-8-16-17(9-14)29-30-28-16/h7-9,11-13,15,28-30H,2-6,10H2,1H3,(H,23,31)(H,25,27)(H,26,32)
• InChIKey: XHYNWFVDCFVSEF-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 135.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (CID 130373791) is N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc3c(c2)NNN3)[nH]1.

What is the InChIKey of N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The InChIKey is XHYNWFVDCFVSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-23-20(31)6-4-2-3-5-15(10-26-22(32)19-12-24-13-33-19)21-25-11-18(27-21)14-7-8-16-17(9-14)29-30-28-16/h7-9,11-13,15,28-30H,2-6,10H2,1H3,(H,23,31)(H,25,27)(H,26,32).

What are the key properties of N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 3.00, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130373791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).