1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea

C27H34N4O2S — CID 11662973

IUPAC1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCCC3)CC1)c1cc2ccccc2s1
InChIInChI=1S/C27H34N4O2S/c28-27(32)31(25-20-22-8-1-2-12-24(22)34-25)16-4-3-13-29-14-7-15-30(18-17-29)23-11-5-9-21-10-6-19-33-26(21)23/h1-2,5,8-9,11-12,20H,3-4,6-7,10,13-19H2,(H2,28,32)
InChIKeyZIAJJGIVZNCJTI-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.10
Rot. Bonds7

About 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea

1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 11662973) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
PubChem CID11662973
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCCC3)CC1)c1cc2ccccc2s1
InChIInChI=1S/C27H34N4O2S/c28-27(32)31(25-20-22-8-1-2-12-24(22)34-25)16-4-3-13-29-14-7-15-30(18-17-29)23-11-5-9-21-10-6-19-33-26(21)23/h1-2,5,8-9,11-12,20H,3-4,6-7,10,13-19H2,(H2,28,32)
InChIKeyZIAJJGIVZNCJTI-UHFFFAOYSA-N
XLogP5.10
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]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 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
The IUPAC name of 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea (CID 11662973) is 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea is NC(=O)N(CCCCN1CCCN(c2cccc3c2OCCC3)CC1)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is ZIAJJGIVZNCJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c28-27(32)31(25-20-22-8-1-2-12-24(22)34-25)16-4-3-13-29-14-7-15-30(18-17-29)23-11-5-9-21-10-6-19-33-26(21)23/h1-2,5,8-9,11-12,20H,3-4,6-7,10,13-19H2,(H2,28,32).
What are the key properties of 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea has a molecular weight of 478.66 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 11662973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).