1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea

C27H33ClN4O2S — CID 11519138

About 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea

1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea (PubChem CID 11519138) has the molecular formula C27H33ClN4O2S and a molecular weight of 513.11 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea
• PubChem CID: 11519138
• Molecular Formula: C27H33ClN4O2S
• Molecular Weight: 513.11 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea
• SMILES: NC(=O)N(CCCCN1CCN(c2cccc3c2OCCCC3)CC1)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C27H33ClN4O2S/c28-24-21-10-1-2-12-23(21)35-26(24)32(27(29)33)14-5-4-13-30-15-17-31(18-16-30)22-11-7-9-20-8-3-6-19-34-25(20)22/h1-2,7,9-12H,3-6,8,13-19H2,(H2,29,33)
• InChIKey: UNTYJADLCQWAFJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.11
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea?

The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea (CID 11519138) is 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea.

What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea?

The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2cccc3c2OCCCC3)CC1)c1sc2ccccc2c1Cl.

What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea?

The InChIKey is UNTYJADLCQWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2S/c28-24-21-10-1-2-12-23(21)35-26(24)32(27(29)33)14-5-4-13-30-15-17-31(18-16-30)22-11-7-9-20-8-3-6-19-34-25(20)22/h1-2,7,9-12H,3-6,8,13-19H2,(H2,29,33).

What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea?

1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea has a molecular weight of 513.11 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11519138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).