4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid

C22H30N2O3S — CID 57499606

IUPAC4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C22H30N2O3S/c25-22(26)17-5-7-18(8-6-17)27-15-2-10-23-11-13-24(14-12-23)20-3-1-4-21-19(20)9-16-28-21/h1,3-4,9,16-18H,2,5-8,10-15H2,(H,25,26)
InChIKeyYGRNFJFBIRJMTB-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.07
Rot. Bonds7

About 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid

4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid (PubChem CID 57499606) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
PubChem CID57499606
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C22H30N2O3S/c25-22(26)17-5-7-18(8-6-17)27-15-2-10-23-11-13-24(14-12-23)20-3-1-4-21-19(20)9-16-28-21/h1,3-4,9,16-18H,2,5-8,10-15H2,(H,25,26)
InChIKeyYGRNFJFBIRJMTB-UHFFFAOYSA-N
XLogP4.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 86643441
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
CID 89435589
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
CID 57499624
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
CID 87693852
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
CID 69099246
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
(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
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide
CID 67504747

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid (CID 57499606) is 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCCCN2CCN(c3cccc4sccc34)CC2)CC1.
What is the InChIKey of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid?
The InChIKey is YGRNFJFBIRJMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c25-22(26)17-5-7-18(8-6-17)27-15-2-10-23-11-13-24(14-12-23)20-3-1-4-21-19(20)9-16-28-21/h1,3-4,9,16-18H,2,5-8,10-15H2,(H,25,26).
What are the key properties of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid?
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid has a molecular weight of 402.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57499606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).