2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide

C20H25N5OS2 — CID 10597962

About 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide (PubChem CID 10597962) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide
• PubChem CID: 10597962
• Molecular Formula: C20H25N5OS2
• Molecular Weight: 415.59 g/mol
• Exact Mass: 415.15
• IUPAC Name: 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide
• SMILES: Nc1sccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C20H25N5OS2/c21-18-16(7-14-27-18)20(26)22-8-3-4-9-24-10-12-25(13-11-24)19-15-5-1-2-6-17(15)28-23-19/h1-2,5-7,14H,3-4,8-13,21H2,(H,22,26)
• InChIKey: XJOFOTULUMAAAE-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?

The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide (CID 10597962) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?

The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide is Nc1sccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.

What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?

The InChIKey is XJOFOTULUMAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c21-18-16(7-14-27-18)20(26)22-8-3-4-9-24-10-12-25(13-11-24)19-15-5-1-2-6-17(15)28-23-19/h1-2,5-7,14H,3-4,8-13,21H2,(H,22,26).

What are the key properties of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide has a molecular weight of 415.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide is sourced from PubChem (CID 10597962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).