methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate

C18H25Cl2N3O3S — CID 100691762

IUPACmethyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate
SMILESCOC(=O)CN(CCN1CCN(C)CC1)C(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H25Cl2N3O3S/c1-21-5-7-22(8-6-21)9-10-23(12-18(25)26-2)17(24)13-27-16-11-14(19)3-4-15(16)20/h3-4,11H,5-10,12-13H2,1-2H3
InChIKeyBCTQQZLUXBYCOH-UHFFFAOYSA-N
MW434.39 g/mol
LogP2.33
Rot. Bonds8

About methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate

methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate (PubChem CID 100691762) has the molecular formula C18H25Cl2N3O3S and a molecular weight of 434.39 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate
PubChem CID100691762
Molecular FormulaC18H25Cl2N3O3S
Molecular Weight434.39 g/mol
Exact Mass433.10
IUPAC Namemethyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate
SMILESCOC(=O)CN(CCN1CCN(C)CC1)C(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H25Cl2N3O3S/c1-21-5-7-22(8-6-21)9-10-23(12-18(25)26-2)17(24)13-27-16-11-14(19)3-4-15(16)20/h3-4,11H,5-10,12-13H2,1-2H3
InChIKeyBCTQQZLUXBYCOH-UHFFFAOYSA-N
XLogP2.33
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate with MolForge

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791443
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]-ethylamino]acetate
CID 54979578
2-(2,5-dichlorophenyl)sulfanyl-N-methyl-N-(1-propylpiperidin-4-yl)acetamide
CID 60558573
2-(2,5-dichlorophenyl)sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 30857693
methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate
CID 111753440
N-(1-aminopropan-2-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide;hydrochloride
CID 119582804
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 9167168
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methyl-2-piperazin-1-ylethanamine
CID 63266412
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
CID 78921125
3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid
CID 106107365
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate (CID 100691762) is methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate is COC(=O)CN(CCN1CCN(C)CC1)C(=O)CSc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate?
The InChIKey is BCTQQZLUXBYCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O3S/c1-21-5-7-22(8-6-21)9-10-23(12-18(25)26-2)17(24)13-27-16-11-14(19)3-4-15(16)20/h3-4,11H,5-10,12-13H2,1-2H3.
What are the key properties of methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate?
methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate has a molecular weight of 434.39 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate is sourced from PubChem (CID 100691762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).