1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea

C24H27F3N4OS — CID 59121836

About 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea

1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 59121836) has the molecular formula C24H27F3N4OS and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
• PubChem CID: 59121836
• Molecular Formula: C24H27F3N4OS
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.19
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
• SMILES: O=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cc(F)ccc1F
• InChI: InChI=1S/C24H27F3N4OS/c25-17-5-7-20(27)21(14-17)29-24(32)28-8-1-2-9-30-10-3-11-31(13-12-30)22-16-33-23-15-18(26)4-6-19(22)23/h4-7,14-16H,1-3,8-13H2,(H2,28,29,32)
• InChIKey: RBSPKUBCHPLJIA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea (CID 59121836) is 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea.

What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea is O=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cc(F)ccc1F.

What is the InChIKey of 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?

The InChIKey is RBSPKUBCHPLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4OS/c25-17-5-7-20(27)21(14-17)29-24(32)28-8-1-2-9-30-10-3-11-31(13-12-30)22-16-33-23-15-18(26)4-6-19(22)23/h4-7,14-16H,1-3,8-13H2,(H2,28,29,32).

What are the key properties of 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?

1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea has a molecular weight of 476.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 59121836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).