2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate

C17H27N3O2S — CID 75458301

IUPAC2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
SMILESCC(C)(C)SCCOC(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H27N3O2S/c1-17(2,3)23-13-12-22-16(21)14-19-8-10-20(11-9-19)15-6-4-5-7-18-15/h4-7H,8-14H2,1-3H3
InChIKeyBUXGUGNZQIIRDK-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.28
Rot. Bonds6

About 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate

2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate (PubChem CID 75458301) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
PubChem CID75458301
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
SMILESCC(C)(C)SCCOC(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H27N3O2S/c1-17(2,3)23-13-12-22-16(21)14-19-8-10-20(11-9-19)15-6-4-5-7-18-15/h4-7H,8-14H2,1-3H3
InChIKeyBUXGUGNZQIIRDK-UHFFFAOYSA-N
XLogP2.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
2-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoic acid
CID 154746178
N-(1-methoxypropan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 51199549
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanamide
CID 86910705
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 109380809
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
N-(2-hydroxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 43509569

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate?
The IUPAC name of 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate (CID 75458301) is 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate.
What is the SMILES notation for 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate?
The canonical SMILES for 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate is CC(C)(C)SCCOC(=O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate?
The InChIKey is BUXGUGNZQIIRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-17(2,3)23-13-12-22-16(21)14-19-8-10-20(11-9-19)15-6-4-5-7-18-15/h4-7H,8-14H2,1-3H3.
What are the key properties of 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate?
2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate has a molecular weight of 337.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylethyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate is sourced from PubChem (CID 75458301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).