1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea

C26H32N4O2S — CID 11677041

IUPAC1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2ccc3c(c2)OCCC3)CC1)c1csc2ccccc12
InChIInChI=1S/C26H32N4O2S/c27-26(31)30(23-19-33-25-8-2-1-7-22(23)25)12-4-3-11-28-13-15-29(16-14-28)21-10-9-20-6-5-17-32-24(20)18-21/h1-2,7-10,18-19H,3-6,11-17H2,(H2,27,31)
InChIKeyXMXNYAOYPYZTGU-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.71
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea

1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea (PubChem CID 11677041) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea
PubChem CID11677041
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2ccc3c(c2)OCCC3)CC1)c1csc2ccccc12
InChIInChI=1S/C26H32N4O2S/c27-26(31)30(23-19-33-25-8-2-1-7-22(23)25)12-4-3-11-28-13-15-29(16-14-28)21-10-9-20-6-5-17-32-24(20)18-21/h1-2,7-10,18-19H,3-6,11-17H2,(H2,27,31)
InChIKeyXMXNYAOYPYZTGU-UHFFFAOYSA-N
XLogP4.71
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.71
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-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea with MolForge

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Related Compounds

1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea
CID 69252388
1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea
CID 11496124
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
1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
CID 11662973
3-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]propan-1-amine
CID 98019621
1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
CID 11713042
1-(1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
CID 11576271
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea
CID 11663681
[3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1-benzofuran-2-yl]urea
CID 69252998
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
CID 98021183
1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-1-(1H-indol-2-yl)urea
CID 11611787
[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69252666

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea (CID 11677041) is 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2ccc3c(c2)OCCC3)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea?
The InChIKey is XMXNYAOYPYZTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c27-26(31)30(23-19-33-25-8-2-1-7-22(23)25)12-4-3-11-28-13-15-29(16-14-28)21-10-9-20-6-5-17-32-24(20)18-21/h1-2,7-10,18-19H,3-6,11-17H2,(H2,27,31).
What are the key properties of 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea?
1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea has a molecular weight of 464.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11677041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).