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

C28H36N4O2S — CID 69253388

IUPAC[2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea
SMILESNC(=O)Nc1c(CCCCN2CCCN(c3cccc4c3OCCCC4)CC2)sc2ccccc12
InChIInChI=1S/C28H36N4O2S/c29-28(33)30-26-22-11-1-2-13-24(22)35-25(26)14-3-5-15-31-16-8-17-32(19-18-31)23-12-7-10-21-9-4-6-20-34-27(21)23/h1-2,7,10-13H,3-6,8-9,14-20H2,(H3,29,30,33)
InChIKeyUZMDPDSPQUTALM-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.64
Rot. Bonds7

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

[2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea (PubChem CID 69253388) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea.

Molecular Properties

Compound Name[2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea
PubChem CID69253388
Molecular FormulaC28H36N4O2S
Molecular Weight492.69 g/mol
Exact Mass492.26
IUPAC Name[2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea
SMILESNC(=O)Nc1c(CCCCN2CCCN(c3cccc4c3OCCCC4)CC2)sc2ccccc12
InChIInChI=1S/C28H36N4O2S/c29-28(33)30-26-22-11-1-2-13-24(22)35-25(26)14-3-5-15-31-16-8-17-32(19-18-31)23-12-7-10-21-9-4-6-20-34-27(21)23/h1-2,7,10-13H,3-6,8-9,14-20H2,(H3,29,30,33)
InChIKeyUZMDPDSPQUTALM-UHFFFAOYSA-N
XLogP5.64
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea?
The IUPAC name of [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea (CID 69253388) is [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea.
What is the SMILES notation for [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea?
The canonical SMILES for [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea is NC(=O)Nc1c(CCCCN2CCCN(c3cccc4c3OCCCC4)CC2)sc2ccccc12.
What is the InChIKey of [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea?
The InChIKey is UZMDPDSPQUTALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2S/c29-28(33)30-26-22-11-1-2-13-24(22)35-25(26)14-3-5-15-31-16-8-17-32(19-18-31)23-12-7-10-21-9-4-6-20-34-27(21)23/h1-2,7,10-13H,3-6,8-9,14-20H2,(H3,29,30,33).
What are the key properties of [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea?
[2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea has a molecular weight of 492.69 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzothiophen-3-yl]urea is sourced from PubChem (CID 69253388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).