1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea

C25H30N4O2S — CID 11496124

IUPAC1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2ccc3c(c2)CCO3)CC1)c1cc2ccccc2s1
InChIInChI=1S/C25H30N4O2S/c26-25(30)29(24-18-20-5-1-2-6-23(20)32-24)11-4-3-10-27-12-14-28(15-13-27)21-7-8-22-19(17-21)9-16-31-22/h1-2,5-8,17-18H,3-4,9-16H2,(H2,26,30)
InChIKeyUUEYQOAFWBESKL-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.32
Rot. Bonds7

About 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea

1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea (PubChem CID 11496124) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea
PubChem CID11496124
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2ccc3c(c2)CCO3)CC1)c1cc2ccccc2s1
InChIInChI=1S/C25H30N4O2S/c26-25(30)29(24-18-20-5-1-2-6-23(20)32-24)11-4-3-10-27-12-14-28(15-13-27)21-7-8-22-19(17-21)9-16-31-22/h1-2,5-8,17-18H,3-4,9-16H2,(H2,26,30)
InChIKeyUUEYQOAFWBESKL-UHFFFAOYSA-N
XLogP4.32
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
CID 11662973
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-3-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-7-yl)piperazin-1-yl]butyl]urea
CID 11677041
[3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1-benzofuran-2-yl]urea
CID 69252998
3-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]propan-1-amine
CID 98019621
1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-1-(1H-indol-2-yl)urea
CID 11611787
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-(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-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile
CID 141136986
[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69252666
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-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea
CID 90999722

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea (CID 11496124) is 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2ccc3c(c2)CCO3)CC1)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea?
The InChIKey is UUEYQOAFWBESKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c26-25(30)29(24-18-20-5-1-2-6-23(20)32-24)11-4-3-10-27-12-14-28(15-13-27)21-7-8-22-19(17-21)9-16-31-22/h1-2,5-8,17-18H,3-4,9-16H2,(H2,26,30).
What are the key properties of 1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea?
1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea has a molecular weight of 450.61 g/mol, XLogP of 4.32, 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-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11496124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).