4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine

C20H27N3S — CID 156734238

IUPAC4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
SMILESNC1CC=C(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C20H27N3S/c21-17-6-4-16(5-7-17)8-10-22-11-13-23(14-12-22)19-2-1-3-20-18(19)9-15-24-20/h1-4,9,15,17H,5-8,10-14,21H2
InChIKeySTSRYHQCONZYBF-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.85
Rot. Bonds4

About 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine

4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine (PubChem CID 156734238) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
PubChem CID156734238
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
SMILESNC1CC=C(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C20H27N3S/c21-17-6-4-16(5-7-17)8-10-22-11-13-23(14-12-22)19-2-1-3-20-18(19)9-15-24-20/h1-4,9,15,17H,5-8,10-14,21H2
InChIKeySTSRYHQCONZYBF-UHFFFAOYSA-N
XLogP3.85
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine
CID 165174499
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
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 138374893
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
8-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 146190417
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 138374857
(4aS)-2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 177078543
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-2-thione
CID 129186535

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine?
The IUPAC name of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine (CID 156734238) is 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine.
What is the SMILES notation for 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine?
The canonical SMILES for 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine is NC1CC=C(CCN2CCN(c3cccc4sccc34)CC2)CC1.
What is the InChIKey of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine?
The InChIKey is STSRYHQCONZYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c21-17-6-4-16(5-7-17)8-10-22-11-13-23(14-12-22)19-2-1-3-20-18(19)9-15-24-20/h1-4,9,15,17H,5-8,10-14,21H2.
What are the key properties of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine?
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine has a molecular weight of 341.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 156734238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).