1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea

C29H43N7OS — CID 167710741

About 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea

1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea (PubChem CID 167710741) has the molecular formula C29H43N7OS and a molecular weight of 537.78 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea
• PubChem CID: 167710741
• Molecular Formula: C29H43N7OS
• Molecular Weight: 537.78 g/mol
• Exact Mass: 537.32
• IUPAC Name: 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea
• SMILES: Cc1cc(N2CCN(C(=O)C3CCCCN3)CC2)nc2ccc(NC(=S)NCCN3CCCCCC3)cc12
• InChI: InChI=1S/C29H43N7OS/c1-22-20-27(35-16-18-36(19-17-35)28(37)26-8-4-5-11-30-26)33-25-10-9-23(21-24(22)25)32-29(38)31-12-15-34-13-6-2-3-7-14-34/h9-10,20-21,26,30H,2-8,11-19H2,1H3,(H2,31,32,38)
• InChIKey: ZUMUWVCRROTQRS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 75.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.78
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea?

The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea (CID 167710741) is 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea.

What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea?

The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea is Cc1cc(N2CCN(C(=O)C3CCCCN3)CC2)nc2ccc(NC(=S)NCCN3CCCCCC3)cc12.

What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea?

The InChIKey is ZUMUWVCRROTQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7OS/c1-22-20-27(35-16-18-36(19-17-35)28(37)26-8-4-5-11-30-26)33-25-10-9-23(21-24(22)25)32-29(38)31-12-15-34-13-6-2-3-7-14-34/h9-10,20-21,26,30H,2-8,11-19H2,1H3,(H2,31,32,38).

What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea?

1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea has a molecular weight of 537.78 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea is sourced from PubChem (CID 167710741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).