2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C27H34ClN5O3S — CID 6616238

About 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 6616238) has the molecular formula C27H34ClN5O3S and a molecular weight of 544.12 g/mol. Its IUPAC name is 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
• PubChem CID: 6616238
• Molecular Formula: C27H34ClN5O3S
• Molecular Weight: 544.12 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C27H34ClN5O3S/c1-36-18-5-11-29-25(34)20-37-27-30-24-10-3-2-9-23(24)26(35)33(27)13-6-12-31-14-16-32(17-15-31)22-8-4-7-21(28)19-22/h2-4,7-10,19H,5-6,11-18,20H2,1H3,(H,29,34)
• InChIKey: ZNIOOAHGPWNLLU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.12
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 6616238) is 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

The InChIKey is ZNIOOAHGPWNLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3S/c1-36-18-5-11-29-25(34)20-37-27-30-24-10-3-2-9-23(24)26(35)33(27)13-6-12-31-14-16-32(17-15-31)22-8-4-7-21(28)19-22/h2-4,7-10,19H,5-6,11-18,20H2,1H3,(H,29,34).

What are the key properties of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 544.12 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 6616238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).