2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide

C29H35N7O2S — CID 89026161

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide (PubChem CID 89026161) has the molecular formula C29H35N7O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide
• PubChem CID: 89026161
• Molecular Formula: C29H35N7O2S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide
• SMILES: C=S1(=O)C2=C(C=CCC2)C(CNC(=O)c2c(NC)nc(N3CCCC(N)C3)n2CC#CC)=Nc2ccccc21
• InChI: InChI=1S/C29H35N7O2S/c1-4-5-17-36-26(27(31-2)34-29(36)35-16-10-11-20(30)19-35)28(37)32-18-23-21-12-6-8-14-24(21)39(3,38)25-15-9-7-13-22(25)33-23/h6-7,9,12-13,15,20,31H,3,8,10-11,14,16-19,30H2,1-2H3,(H,32,37)
• InChIKey: SLTYCLMNYFOAQI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 117.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide?

The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide (CID 89026161) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide.

What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide?

The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide is C=S1(=O)C2=C(C=CCC2)C(CNC(=O)c2c(NC)nc(N3CCCC(N)C3)n2CC#CC)=Nc2ccccc21.

What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide?

The InChIKey is SLTYCLMNYFOAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2S/c1-4-5-17-36-26(27(31-2)34-29(36)35-16-10-11-20(30)19-35)28(37)32-18-23-21-12-6-8-14-24(21)39(3,38)25-15-9-7-13-22(25)33-23/h6-7,9,12-13,15,20,31H,3,8,10-11,14,16-19,30H2,1-2H3,(H,32,37).

What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide?

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(methylamino)-N-[(11-methylidene-11-oxo-9,10-dihydrobenzo[b][1,4]benzothiazepin-6-yl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 89026161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).