3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide

C29H39N7O2S — CID 177184434

About 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 177184434) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 177184434
• Molecular Formula: C29H39N7O2S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNC(C(=O)NC5CCNCC5)C4)cc3)sc2n1
• InChI: InChI=1S/C29H39N7O2S/c1-2-3-20-6-9-23-25(30)26(39-29(23)35-20)28(38)33-15-10-19-4-7-22(8-5-19)36-17-16-32-24(18-36)27(37)34-21-11-13-31-14-12-21/h4-9,21,24,31-32H,2-3,10-18,30H2,1H3,(H,33,38)(H,34,37)
• InChIKey: CIIYXNZCPNOBME-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 124.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide (CID 177184434) is 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide is CCCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNC(C(=O)NC5CCNCC5)C4)cc3)sc2n1.

What is the InChIKey of 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is CIIYXNZCPNOBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-2-3-20-6-9-23-25(30)26(39-29(23)35-20)28(38)33-15-10-19-4-7-22(8-5-19)36-17-16-32-24(18-36)27(37)34-21-11-13-31-14-12-21/h4-9,21,24,31-32H,2-3,10-18,30H2,1H3,(H,33,38)(H,34,37).

What are the key properties of 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 549.75 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 177184434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).