ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate

C20H31N3O3S — CID 3719162

IUPACethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)N1CCN(c2ccccc2SC)CC1
InChIInChI=1S/C20H31N3O3S/c1-3-26-19(24)11-5-4-8-12-21-20(25)23-15-13-22(14-16-23)17-9-6-7-10-18(17)27-2/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,21,25)
InChIKeyFZRCGUNCYLKAKZ-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.36
Rot. Bonds9

About ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate

ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate (PubChem CID 3719162) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate
PubChem CID3719162
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Nameethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)N1CCN(c2ccccc2SC)CC1
InChIInChI=1S/C20H31N3O3S/c1-3-26-19(24)11-5-4-8-12-21-20(25)23-15-13-22(14-16-23)17-9-6-7-10-18(17)27-2/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,21,25)
InChIKeyFZRCGUNCYLKAKZ-UHFFFAOYSA-N
XLogP3.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methoxyethane;1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]ethanone
CID 144655686
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
4-(2-methylphenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 18129546
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 3690834
ethyl 6-[[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]hexanoate
CID 3847843
ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
CID 3459096
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate (CID 3719162) is ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate is CCOC(=O)CCCCCNC(=O)N1CCN(c2ccccc2SC)CC1.
What is the InChIKey of ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate?
The InChIKey is FZRCGUNCYLKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-26-19(24)11-5-4-8-12-21-20(25)23-15-13-22(14-16-23)17-9-6-7-10-18(17)27-2/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,21,25).
What are the key properties of ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate?
ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate has a molecular weight of 393.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate is sourced from PubChem (CID 3719162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).