(1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid

C16H31N3O3S — CID 154908641

IUPAC(1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid
SMILESCSCCN1CCN(C(=O)C2(C)CCN(C)CC2)CC1.O=CO
InChIInChI=1S/C15H29N3OS.CH2O2/c1-15(4-6-16(2)7-5-15)14(19)18-10-8-17(9-11-18)12-13-20-3;2-1-3/h4-13H2,1-3H3;1H,(H,2,3)
InChIKeyBFXKNBIYSJEVTA-UHFFFAOYSA-N
MW345.51 g/mol
LogP0.93
Rot. Bonds4

About (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid

(1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid (PubChem CID 154908641) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid
PubChem CID154908641
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name(1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid
SMILESCSCCN1CCN(C(=O)C2(C)CCN(C)CC2)CC1.O=CO
InChIInChI=1S/C15H29N3OS.CH2O2/c1-15(4-6-16(2)7-5-15)14(19)18-10-8-17(9-11-18)12-13-20-3;2-1-3/h4-13H2,1-3H3;1H,(H,2,3)
InChIKeyBFXKNBIYSJEVTA-UHFFFAOYSA-N
XLogP0.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid?
The IUPAC name of (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid (CID 154908641) is (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid.
What is the SMILES notation for (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid?
The canonical SMILES for (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid is CSCCN1CCN(C(=O)C2(C)CCN(C)CC2)CC1.O=CO.
What is the InChIKey of (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid?
The InChIKey is BFXKNBIYSJEVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS.CH2O2/c1-15(4-6-16(2)7-5-15)14(19)18-10-8-17(9-11-18)12-13-20-3;2-1-3/h4-13H2,1-3H3;1H,(H,2,3).
What are the key properties of (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid?
(1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid has a molecular weight of 345.51 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid is sourced from PubChem (CID 154908641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).