N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide

C₂₆H₃₄N₆O₄S — CID 123325888

About N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide

N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 123325888) has the molecular formula C₂₆H₃₄N₆O₄S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 123325888
• Molecular Formula: C₂₆H₃₄N₆O₄S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide
• SMILES: COc1cc2c(N3CCN(C(=S)NCc4ccco4)CC3)nc(=O)[nH]c2cc1OCCC1CCCCN1
• InChI: InChI=1S/C26H34N6O4S/c1-34-22-15-20-21(16-23(22)36-14-7-18-5-2-3-8-27-18)29-25(33)30-24(20)31-9-11-32(12-10-31)26(37)28-17-19-6-4-13-35-19/h4,6,13,15-16,18,27H,2-3,5,7-12,14,17H2,1H3,(H,28,37)(H,29,30,33)
• InChIKey: MGKCUQZDSBFNCH-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 107.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide (CID 123325888) is N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccco4)CC3)nc(=O)[nH]c2cc1OCCC1CCCCN1.

What is the InChIKey of N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?

The InChIKey is MGKCUQZDSBFNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-34-22-15-20-21(16-23(22)36-14-7-18-5-2-3-8-27-18)29-25(33)30-24(20)31-9-11-32(12-10-31)26(37)28-17-19-6-4-13-35-19/h4,6,13,15-16,18,27H,2-3,5,7-12,14,17H2,1H3,(H,28,37)(H,29,30,33).

What are the key properties of N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?

N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 526.66 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 123325888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123325888 — identifiers, structure, computed properties (public domain)

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