1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea

C27H35FN4O4S — CID 59121850

About 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 59121850) has the molecular formula C27H35FN4O4S and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea
• PubChem CID: 59121850
• Molecular Formula: C27H35FN4O4S
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.24
• IUPAC Name: 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)NCCCCN2CCCN(c3csc4cc(F)ccc34)CC2)cc(OC)c1OC
• InChI: InChI=1S/C27H35FN4O4S/c1-34-23-16-20(17-24(35-2)26(23)36-3)30-27(33)29-9-4-5-10-31-11-6-12-32(14-13-31)22-18-37-25-15-19(28)7-8-21(22)25/h7-8,15-18H,4-6,9-14H2,1-3H3,(H2,29,30,33)
• InChIKey: CCLUAJPGBWZWLS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 75.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea?

The IUPAC name of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 59121850) is 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea.

What is the SMILES notation for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea?

The canonical SMILES for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCCCN2CCCN(c3csc4cc(F)ccc34)CC2)cc(OC)c1OC.

What is the InChIKey of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea?

The InChIKey is CCLUAJPGBWZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4S/c1-34-23-16-20(17-24(35-2)26(23)36-3)30-27(33)29-9-4-5-10-31-11-6-12-32(14-13-31)22-18-37-25-15-19(28)7-8-21(22)25/h7-8,15-18H,4-6,9-14H2,1-3H3,(H2,29,30,33).

What are the key properties of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea?

1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 530.67 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 59121850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).