4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide

C20H28N6OS — CID 111070846

About 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide

4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide (PubChem CID 111070846) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide.

Molecular Properties

• Compound Name: 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide
• PubChem CID: 111070846
• Molecular Formula: C20H28N6OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.20
• IUPAC Name: 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide
• SMILES: CCCCNC(=O)c1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1
• InChI: InChI=1S/C20H28N6OS/c1-2-3-8-22-18(27)17-6-4-16(5-7-17)15-24-19(21)25-10-12-26(13-11-25)20-23-9-14-28-20/h4-7,9,14H,2-3,8,10-13,15H2,1H3,(H2,21,24)(H,22,27)
• InChIKey: DUJAMERSJCUVOS-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 86.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
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 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide?

The IUPAC name of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide (CID 111070846) is 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide.

What is the SMILES notation for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide?

The canonical SMILES for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide is CCCCNC(=O)c1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1.

What is the InChIKey of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide?

The InChIKey is DUJAMERSJCUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-2-3-8-22-18(27)17-6-4-16(5-7-17)15-24-19(21)25-10-12-26(13-11-25)20-23-9-14-28-20/h4-7,9,14H,2-3,8,10-13,15H2,1H3,(H2,21,24)(H,22,27).

What are the key properties of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide?

4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide has a molecular weight of 400.55 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide is sourced from PubChem (CID 111070846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).