tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione

C46H50N8O2S — CID 159357228

About tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione

tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 159357228) has the molecular formula C46H50N8O2S and a molecular weight of 779.03 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

• Compound Name: tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione
• PubChem CID: 159357228
• Molecular Formula: C46H50N8O2S
• Molecular Weight: 779.03 g/mol
• Exact Mass: 778.38
• IUPAC Name: tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3ccc4ccccc4c3)c2N)CC1.S=c1[nH]c2c(-c3ccc4ccccc4c3)ccnc2n1C1CCNCC1
• InChI: InChI=1S/C25H30N4O2.C21H20N4S/c1-25(2,3)31-24(30)29-14-11-20(12-15-29)28-23-22(26)21(10-13-27-23)19-9-8-17-6-4-5-7-18(17)16-19;26-21-24-19-18(16-6-5-14-3-1-2-4-15(14)13-16)9-12-23-20(19)25(21)17-7-10-22-11-8-17/h4-10,13,16,20H,11-12,14-15,26H2,1-3H3,(H,27,28);1-6,9,12-13,17,22H,7-8,10-11H2,(H,24,26)
• InChIKey: LIBRJICUVHVJOX-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 126.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.03
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione?

The IUPAC name of tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione (CID 159357228) is tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione.

What is the SMILES notation for tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione?

The canonical SMILES for tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione is CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3ccc4ccccc4c3)c2N)CC1.S=c1[nH]c2c(-c3ccc4ccccc4c3)ccnc2n1C1CCNCC1.

What is the InChIKey of tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione?

The InChIKey is LIBRJICUVHVJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.C21H20N4S/c1-25(2,3)31-24(30)29-14-11-20(12-15-29)28-23-22(26)21(10-13-27-23)19-9-8-17-6-4-5-7-18(17)16-19;26-21-24-19-18(16-6-5-14-3-1-2-4-15(14)13-16)9-12-23-20(19)25(21)17-7-10-22-11-8-17/h4-10,13,16,20H,11-12,14-15,26H2,1-3H3,(H,27,28);1-6,9,12-13,17,22H,7-8,10-11H2,(H,24,26).

What are the key properties of tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione?

tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 779.03 g/mol, XLogP of 10.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;7-naphthalen-2-yl-3-piperidin-4-yl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 159357228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).