6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride

C23H29Cl4N3OS — CID 24835441

IUPAC6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride
SMILESCl.Cl.Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIInChI=1S/C23H27Cl2N3OS.2ClH/c1-26-21-8-5-17(14-22(21)30-23(26)29)4-2-3-9-27-10-12-28(13-11-27)16-18-6-7-19(24)15-20(18)25;;/h5-8,14-15H,2-4,9-13,16H2,1H3;2*1H
InChIKeyAUHDUTLHXUIPQT-UHFFFAOYSA-N
MW537.38 g/mol
LogP5.89
Rot. Bonds7

About 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride

6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 24835441) has the molecular formula C23H29Cl4N3OS and a molecular weight of 537.38 g/mol. Its IUPAC name is 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

Compound Name6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride
PubChem CID24835441
Molecular FormulaC23H29Cl4N3OS
Molecular Weight537.38 g/mol
Exact Mass535.08
IUPAC Name6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride
SMILESCl.Cl.Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIInChI=1S/C23H27Cl2N3OS.2ClH/c1-26-21-8-5-17(14-22(21)30-23(26)29)4-2-3-9-27-10-12-28(13-11-27)16-18-6-7-19(24)15-20(18)25;;/h5-8,14-15H,2-4,9-13,16H2,1H3;2*1H
InChIKeyAUHDUTLHXUIPQT-UHFFFAOYSA-N
XLogP5.89
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 100533151
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 162648499
6-[3-(3,5-dimethylmorpholin-4-yl)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835446
6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835436
6-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 120847134
3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one
CID 57155632
4-[(2,4-dichlorophenyl)methyl]thiomorpholine
CID 1377068
3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
CID 22413494
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride?
The IUPAC name of 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride (CID 24835441) is 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride.
What is the SMILES notation for 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride?
The canonical SMILES for 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride is Cl.Cl.Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21.
What is the InChIKey of 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride?
The InChIKey is AUHDUTLHXUIPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3OS.2ClH/c1-26-21-8-5-17(14-22(21)30-23(26)29)4-2-3-9-27-10-12-28(13-11-27)16-18-6-7-19(24)15-20(18)25;;/h5-8,14-15H,2-4,9-13,16H2,1H3;2*1H.
What are the key properties of 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride?
6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 537.38 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 24835441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).