1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea

C23H33FN4OS — CID 156734215

IUPAC1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea
SMILESCCNC(=O)NC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C23H33FN4OS/c1-2-25-22(29)26-18-6-9-23(24,10-7-18)11-12-27-13-15-28(16-14-27)20-4-3-5-21-19(20)8-17-30-21/h3-5,8,17-18H,2,6-7,9-16H2,1H3,(H2,25,26,29)
InChIKeyXJAMHNKELGUFTI-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea

1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea (PubChem CID 156734215) has the molecular formula C23H33FN4OS and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea
PubChem CID156734215
Molecular FormulaC23H33FN4OS
Molecular Weight432.61 g/mol
Exact Mass432.24
IUPAC Name1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea
SMILESCCNC(=O)NC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C23H33FN4OS/c1-2-25-22(29)26-18-6-9-23(24,10-7-18)11-12-27-13-15-28(16-14-27)20-4-3-5-21-19(20)8-17-30-21/h3-5,8,17-18H,2,6-7,9-16H2,1H3,(H2,25,26,29)
InChIKeyXJAMHNKELGUFTI-UHFFFAOYSA-N
XLogP4.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea 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-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea?
The IUPAC name of 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea (CID 156734215) is 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea?
The canonical SMILES for 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea is CCNC(=O)NC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea?
The InChIKey is XJAMHNKELGUFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4OS/c1-2-25-22(29)26-18-6-9-23(24,10-7-18)11-12-27-13-15-28(16-14-27)20-4-3-5-21-19(20)8-17-30-21/h3-5,8,17-18H,2,6-7,9-16H2,1H3,(H2,25,26,29).
What are the key properties of 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea?
1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea has a molecular weight of 432.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-3-ethylurea is sourced from PubChem (CID 156734215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).