methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate

C18H28N4O2S2 — CID 45371520

IUPACmethyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=S)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C18H28N4O2S2/c1-24-17(23)16(6-14-26-2)20-18(25)22-12-10-21(11-13-22)9-5-15-3-7-19-8-4-15/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,20,25)
InChIKeyIRYJHTIRJREQGQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP1.41
Rot. Bonds8

About methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate (PubChem CID 45371520) has the molecular formula C18H28N4O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate
PubChem CID45371520
Molecular FormulaC18H28N4O2S2
Molecular Weight396.58 g/mol
Exact Mass396.17
IUPAC Namemethyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=S)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C18H28N4O2S2/c1-24-17(23)16(6-14-26-2)20-18(25)22-12-10-21(11-13-22)9-5-15-3-7-19-8-4-15/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,20,25)
InChIKeyIRYJHTIRJREQGQ-UHFFFAOYSA-N
XLogP1.41
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate with MolForge

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Related Compounds

methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate
CID 51819691
methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate
CID 3801358
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 7584210
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
methyl (3S)-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylate
CID 79038488
methyl 4-methylsulfanyl-2-(morpholine-4-carbonylamino)butanoate
CID 3285258
methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate
CID 45371552
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2R)-2-methyl-N-[1-(2-pyridin-4-ylethyl)piperidin-4-yl]pentanamide
CID 95279933

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate (CID 45371520) is methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate is COC(=O)C(CCSC)NC(=S)N1CCN(CCc2ccncc2)CC1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate?
The InChIKey is IRYJHTIRJREQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S2/c1-24-17(23)16(6-14-26-2)20-18(25)22-12-10-21(11-13-22)9-5-15-3-7-19-8-4-15/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,20,25).
What are the key properties of methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate has a molecular weight of 396.58 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate is sourced from PubChem (CID 45371520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).