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

C27H40Cl3N5OS — CID 44530212

IUPAC[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)c2ccc(CN(C)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)s2)CC1.Cl
InChIInChI=1S/C27H39Cl2N5OS.ClH/c1-21(2)32-16-18-34(19-17-32)27(35)25-9-8-22(36-25)20-30(3)10-5-11-31-12-14-33(15-13-31)24-7-4-6-23(28)26(24)29;/h4,6-9,21H,5,10-20H2,1-3H3;1H
InChIKeyLLZDTMLNFNQPJJ-UHFFFAOYSA-N
MW589.08 g/mol
LogP5.29
Rot. Bonds9

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

[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 44530212) has the molecular formula C27H40Cl3N5OS and a molecular weight of 589.08 g/mol. Its IUPAC name is [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]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]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID44530212
Molecular FormulaC27H40Cl3N5OS
Molecular Weight589.08 g/mol
Exact Mass587.20
IUPAC Name[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)c2ccc(CN(C)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)s2)CC1.Cl
InChIInChI=1S/C27H39Cl2N5OS.ClH/c1-21(2)32-16-18-34(19-17-32)27(35)25-9-8-22(36-25)20-30(3)10-5-11-31-12-14-33(15-13-31)24-7-4-6-23(28)26(24)29;/h4,6-9,21H,5,10-20H2,1-3H3;1H
InChIKeyLLZDTMLNFNQPJJ-UHFFFAOYSA-N
XLogP5.29
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.08
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5-Chlorothiophen-2-yl)(4-phenylpiperazin-1-yl)methanone
CID 1245506
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide
CID 2194976
1-(2,5-Dichlorophenyl)-4-(thiophene-2-carbonyl)piperazine
CID 6487048
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]propylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 44530202
[4-(3-Chloro-phenyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 755661
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
N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 2963772
N-(2-chlorophenyl)-2-[1-methyl-4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide chloride
CID 9551900
1-(3-Chlorophenyl)-4-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}piperazine
CID 24816735
1-{1-[(5-Chloro-2-thienyl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24820104

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]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]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride (CID 44530212) is [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]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]propyl-methylamino]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]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride is CC(C)N1CCN(C(=O)c2ccc(CN(C)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)s2)CC1.Cl.
What is the InChIKey of [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is LLZDTMLNFNQPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39Cl2N5OS.ClH/c1-21(2)32-16-18-34(19-17-32)27(35)25-9-8-22(36-25)20-30(3)10-5-11-31-12-14-33(15-13-31)24-7-4-6-23(28)26(24)29;/h4,6-9,21H,5,10-20H2,1-3H3;1H.
What are the key properties of [5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride?
[5-[[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 589.08 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 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]propyl-methylamino]methyl]thiophen-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 44530212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).