N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

C28H35BrN6O2S — CID 10304142

About N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 10304142) has the molecular formula C28H35BrN6O2S and a molecular weight of 599.60 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 10304142
• Molecular Formula: C28H35BrN6O2S
• Molecular Weight: 599.60 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
• SMILES: COc1cc2c(N3CCN(C(=S)NCc4ccc(Br)cc4)CC3)ncnc2cc1OCCN1CCCCC1
• InChI: InChI=1S/C28H35BrN6O2S/c1-36-25-17-23-24(18-26(25)37-16-15-33-9-3-2-4-10-33)31-20-32-27(23)34-11-13-35(14-12-34)28(38)30-19-21-5-7-22(29)8-6-21/h5-8,17-18,20H,2-4,9-16,19H2,1H3,(H,30,38)
• InChIKey: HGMKSBWNBCRURE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (CID 10304142) is N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(Br)cc4)CC3)ncnc2cc1OCCN1CCCCC1.

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

The InChIKey is HGMKSBWNBCRURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN6O2S/c1-36-25-17-23-24(18-26(25)37-16-15-33-9-3-2-4-10-33)31-20-32-27(23)34-11-13-35(14-12-34)28(38)30-19-21-5-7-22(29)8-6-21/h5-8,17-18,20H,2-4,9-16,19H2,1H3,(H,30,38).

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

N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 599.60 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 10304142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).