furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate

C27H35N5O3S2 — CID 155557711

About furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate

furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate (PubChem CID 155557711) has the molecular formula C27H35N5O3S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate.

Molecular Properties

• Compound Name: furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
• PubChem CID: 155557711
• Molecular Formula: C27H35N5O3S2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.22
• IUPAC Name: furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
• SMILES: COc1cc2c(N3CCN(C(=S)SCc4ccco4)CC3)ncnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C27H35N5O3S2/c1-33-24-17-22-23(18-25(24)35-16-6-10-30-8-3-2-4-9-30)28-20-29-26(22)31-11-13-32(14-12-31)27(36)37-19-21-7-5-15-34-21/h5,7,15,17-18,20H,2-4,6,8-14,16,19H2,1H3
• InChIKey: XHVYCIYMBKYMNT-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 67.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?

The IUPAC name of furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate (CID 155557711) is furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate.

What is the SMILES notation for furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?

The canonical SMILES for furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate is COc1cc2c(N3CCN(C(=S)SCc4ccco4)CC3)ncnc2cc1OCCCN1CCCCC1.

What is the InChIKey of furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?

The InChIKey is XHVYCIYMBKYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S2/c1-33-24-17-22-23(18-25(24)35-16-6-10-30-8-3-2-4-9-30)28-20-29-26(22)31-11-13-32(14-12-31)27(36)37-19-21-7-5-15-34-21/h5,7,15,17-18,20H,2-4,6,8-14,16,19H2,1H3.

What are the key properties of furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?

furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate has a molecular weight of 541.74 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate is sourced from PubChem (CID 155557711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).