methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate

C18H24IN3O2S2 — CID 143665038

IUPACmethyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate
SMILESCOC(=O)C(NSN1CCN(c2ccc(C#CSI)cc2)CC1)C(C)C
InChIInChI=1S/C18H24IN3O2S2/c1-14(2)17(18(23)24-3)20-26-22-11-9-21(10-12-22)16-6-4-15(5-7-16)8-13-25-19/h4-7,14,17,20H,9-12H2,1-3H3
InChIKeyJJJHUNZLJKWAGK-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate

methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate (PubChem CID 143665038) has the molecular formula C18H24IN3O2S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate
PubChem CID143665038
Molecular FormulaC18H24IN3O2S2
Molecular Weight505.45 g/mol
Exact Mass505.04
IUPAC Namemethyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate
SMILESCOC(=O)C(NSN1CCN(c2ccc(C#CSI)cc2)CC1)C(C)C
InChIInChI=1S/C18H24IN3O2S2/c1-14(2)17(18(23)24-3)20-26-22-11-9-21(10-12-22)16-6-4-15(5-7-16)8-13-25-19/h4-7,14,17,20H,9-12H2,1-3H3
InChIKeyJJJHUNZLJKWAGK-UHFFFAOYSA-N
XLogP3.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate
CID 143665007
2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine
CID 143664993
methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 58412987
(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid
CID 143665035
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
CID 4908591
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
CID 79413715
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
CID 43623176
methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 3957217
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
CID 59286005

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate (CID 143665038) is methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate is COC(=O)C(NSN1CCN(c2ccc(C#CSI)cc2)CC1)C(C)C.
What is the InChIKey of methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate?
The InChIKey is JJJHUNZLJKWAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24IN3O2S2/c1-14(2)17(18(23)24-3)20-26-22-11-9-21(10-12-22)16-6-4-15(5-7-16)8-13-25-19/h4-7,14,17,20H,9-12H2,1-3H3.
What are the key properties of methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate?
methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate has a molecular weight of 505.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate is sourced from PubChem (CID 143665038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).