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

C23H33FN4OS — CID 156734221

IUPAC3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C23H33FN4OS/c1-26(2)22(29)25-18-6-9-23(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,6-7,9-16H2,1-2H3,(H,25,29)
InChIKeyFQYPFPAGJORZCL-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.34
Rot. Bonds5

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

3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea (PubChem CID 156734221) has the molecular formula C23H33FN4OS and a molecular weight of 432.61 g/mol. Its IUPAC name is 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea
PubChem CID156734221
Molecular FormulaC23H33FN4OS
Molecular Weight432.61 g/mol
Exact Mass432.24
IUPAC Name3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C23H33FN4OS/c1-26(2)22(29)25-18-6-9-23(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,6-7,9-16H2,1-2H3,(H,25,29)
InChIKeyFQYPFPAGJORZCL-UHFFFAOYSA-N
XLogP4.34
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea (CID 156734221) is 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
The InChIKey is FQYPFPAGJORZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4OS/c1-26(2)22(29)25-18-6-9-23(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,6-7,9-16H2,1-2H3,(H,25,29).
What are the key properties of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea has a molecular weight of 432.61 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 156734221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).