2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol

C26H36ClN3OS — CID 134425331

IUPAC2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol
SMILESC=CCCc1ccc(OCCCCN2CCN(c3cccc(Cl)c3S)CC2)cc1N(C)C
InChIInChI=1S/C26H36ClN3OS/c1-4-5-9-21-12-13-22(20-25(21)28(2)3)31-19-7-6-14-29-15-17-30(18-16-29)24-11-8-10-23(27)26(24)32/h4,8,10-13,20,32H,1,5-7,9,14-19H2,2-3H3
InChIKeyUUCLIULRZFUCEE-UHFFFAOYSA-N
MW474.11 g/mol
LogP5.79
Rot. Bonds11

About 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol

2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol (PubChem CID 134425331) has the molecular formula C26H36ClN3OS and a molecular weight of 474.11 g/mol. Its IUPAC name is 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol.

Molecular Properties

Compound Name2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol
PubChem CID134425331
Molecular FormulaC26H36ClN3OS
Molecular Weight474.11 g/mol
Exact Mass473.23
IUPAC Name2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol
SMILESC=CCCc1ccc(OCCCCN2CCN(c3cccc(Cl)c3S)CC2)cc1N(C)C
InChIInChI=1S/C26H36ClN3OS/c1-4-5-9-21-12-13-22(20-25(21)28(2)3)31-19-7-6-14-29-15-17-30(18-16-29)24-11-8-10-23(27)26(24)32/h4,8,10-13,20,32H,1,5-7,9,14-19H2,2-3H3
InChIKeyUUCLIULRZFUCEE-UHFFFAOYSA-N
XLogP5.79
TPSA18.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.11
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25072327
[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate
CID 129274309
[N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate
CID 166691032
N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide
CID 166690893
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 25071386
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451868
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-3-methylquinoxaline
CID 139623945
1-methyl-4-[4-(4-prop-2-enoxyphenoxy)butyl]piperazine
CID 2993561
3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal
CID 176723102
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol
CID 149358997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol?
The IUPAC name of 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol (CID 134425331) is 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol.
What is the SMILES notation for 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol?
The canonical SMILES for 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol is C=CCCc1ccc(OCCCCN2CCN(c3cccc(Cl)c3S)CC2)cc1N(C)C.
What is the InChIKey of 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol?
The InChIKey is UUCLIULRZFUCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3OS/c1-4-5-9-21-12-13-22(20-25(21)28(2)3)31-19-7-6-14-29-15-17-30(18-16-29)24-11-8-10-23(27)26(24)32/h4,8,10-13,20,32H,1,5-7,9,14-19H2,2-3H3.
What are the key properties of 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol?
2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol has a molecular weight of 474.11 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol is sourced from PubChem (CID 134425331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).