[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride

C26H38Cl3N5OS — CID 44530202

IUPAC[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)c2ccc(CNCCCN3CCN(c4cccc(Cl)c4Cl)CC3)s2)CC1.Cl
InChIInChI=1S/C26H37Cl2N5OS.ClH/c1-20(2)31-15-17-33(18-16-31)26(34)24-8-7-21(35-24)19-29-9-4-10-30-11-13-32(14-12-30)23-6-3-5-22(27)25(23)28;/h3,5-8,20,29H,4,9-19H2,1-2H3;1H
InChIKeyACPYJYULZBRWGT-UHFFFAOYSA-N
MW575.05 g/mol
LogP4.94
Rot. Bonds9

About [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride

[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 44530202) has the molecular formula C26H38Cl3N5OS and a molecular weight of 575.05 g/mol. Its IUPAC name is [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID44530202
Molecular FormulaC26H38Cl3N5OS
Molecular Weight575.05 g/mol
Exact Mass573.19
IUPAC Name[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)c2ccc(CNCCCN3CCN(c4cccc(Cl)c4Cl)CC3)s2)CC1.Cl
InChIInChI=1S/C26H37Cl2N5OS.ClH/c1-20(2)31-15-17-33(18-16-31)26(34)24-8-7-21(35-24)19-29-9-4-10-30-11-13-32(14-12-30)23-6-3-5-22(27)25(23)28;/h3,5-8,20,29H,4,9-19H2,1-2H3;1H
InChIKeyACPYJYULZBRWGT-UHFFFAOYSA-N
XLogP4.94
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.05
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride with MolForge

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Related Compounds

N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 10276451
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 71454487
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155547873
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide
CID 2194976
N-(5-chloro-2-piperidin-1-ylphenyl)-5-methylthiophene-2-carboxamide
CID 2438704
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide
CID 11351639
N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 24979373
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-iodothiophene-2-carboxamide
CID 44393393
[5-[[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 44530212
nor-FAUC-365
CID 145984939
Thiophene-2-carboxylic acid (4-{2-[4-(2,3-dichloro-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-amide
CID 9847363
N-(2,3-dichlorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075498

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride (CID 44530202) is [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride is CC(C)N1CCN(C(=O)c2ccc(CNCCCN3CCN(c4cccc(Cl)c4Cl)CC3)s2)CC1.Cl.
What is the InChIKey of [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is ACPYJYULZBRWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N5OS.ClH/c1-20(2)31-15-17-33(18-16-31)26(34)24-8-7-21(35-24)19-29-9-4-10-30-11-13-32(14-12-30)23-6-3-5-22(27)25(23)28;/h3,5-8,20,29H,4,9-19H2,1-2H3;1H.
What are the key properties of [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride?
[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 575.05 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 44530202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).