methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate

C16H21N3O2S — CID 143665007

IUPACmethyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate
SMILESC#Cc1ccc(N2CCN(SN[C@H](C)C(=O)OC)CC2)cc1
InChIInChI=1S/C16H21N3O2S/c1-4-14-5-7-15(8-6-14)18-9-11-19(12-10-18)22-17-13(2)16(20)21-3/h1,5-8,13,17H,9-12H2,2-3H3/t13-/m1/s1
InChIKeyWALMIGGRLCXLTD-CYBMUJFWSA-N
MW319.43 g/mol
LogP1.50
Rot. Bonds5

About methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate

methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate (PubChem CID 143665007) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate
PubChem CID143665007
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namemethyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate
SMILESC#Cc1ccc(N2CCN(SN[C@H](C)C(=O)OC)CC2)cc1
InChIInChI=1S/C16H21N3O2S/c1-4-14-5-7-15(8-6-14)18-9-11-19(12-10-18)22-17-13(2)16(20)21-3/h1,5-8,13,17H,9-12H2,2-3H3/t13-/m1/s1
InChIKeyWALMIGGRLCXLTD-CYBMUJFWSA-N
XLogP1.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate
CID 143665038
(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid
CID 143665035
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
CID 60781924
2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine
CID 143664993
4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide
CID 89080256
methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
CID 59286005
[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 18159287
methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
CID 63179747
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
CID 79413715
methyl 2-hydroxy-2-(4-morpholin-4-ylphenyl)acetate
CID 117380930
methyl 2-methyl-3-(4-piperidin-1-ylanilino)propanoate
CID 63179793
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate (CID 143665007) is methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate is C#Cc1ccc(N2CCN(SN[C@H](C)C(=O)OC)CC2)cc1.
What is the InChIKey of methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate?
The InChIKey is WALMIGGRLCXLTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-14-5-7-15(8-6-14)18-9-11-19(12-10-18)22-17-13(2)16(20)21-3/h1,5-8,13,17H,9-12H2,2-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate?
methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate has a molecular weight of 319.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate is sourced from PubChem (CID 143665007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).