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

C23H33FN4OS — CID 156734219

IUPAC3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4sccc34)CC2)CC1F
InChIInChI=1S/C23H33FN4OS/c1-26(2)23(29)25-20-7-6-17(16-19(20)24)8-10-27-11-13-28(14-12-27)21-4-3-5-22-18(21)9-15-30-22/h3-5,9,15,17,19-20H,6-8,10-14,16H2,1-2H3,(H,25,29)
InChIKeyPPFUOYYSDZFCJB-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.19
Rot. Bonds5

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

3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea (PubChem CID 156734219) 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]-2-fluorocyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
PubChem CID156734219
Molecular FormulaC23H33FN4OS
Molecular Weight432.61 g/mol
Exact Mass432.24
IUPAC Name3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4sccc34)CC2)CC1F
InChIInChI=1S/C23H33FN4OS/c1-26(2)23(29)25-20-7-6-17(16-19(20)24)8-10-27-11-13-28(14-12-27)21-4-3-5-22-18(21)9-15-30-22/h3-5,9,15,17,19-20H,6-8,10-14,16H2,1-2H3,(H,25,29)
InChIKeyPPFUOYYSDZFCJB-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide
CID 154663143
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 138374785
1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine
CID 167218480
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 174816072
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
CID 66646027
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride
CID 66646026
1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea
CID 172991630
5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propanoyl]-N,N-dimethyl-2,3-dihydroindole-1-carboxamide
CID 166519385
[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate
CID 175138494
6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 122172709

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea (CID 156734219) is 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4sccc34)CC2)CC1F.
What is the InChIKey of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea?
The InChIKey is PPFUOYYSDZFCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4OS/c1-26(2)23(29)25-20-7-6-17(16-19(20)24)8-10-27-11-13-28(14-12-27)21-4-3-5-22-18(21)9-15-30-22/h3-5,9,15,17,19-20H,6-8,10-14,16H2,1-2H3,(H,25,29).
What are the key properties of 3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea?
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea has a molecular weight of 432.61 g/mol, XLogP of 4.19, 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]-2-fluorocyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 156734219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).