1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one

C15H23N3OS — CID 120571362

IUPAC1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
SMILESCC1NCCN(C(=O)CCSCc2ccccn2)C1C
InChIInChI=1S/C15H23N3OS/c1-12-13(2)18(9-8-16-12)15(19)6-10-20-11-14-5-3-4-7-17-14/h3-5,7,12-13,16H,6,8-11H2,1-2H3
InChIKeyKVBWCWXDQNSKQR-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.91
Rot. Bonds5

About 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one

1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one (PubChem CID 120571362) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
PubChem CID120571362
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
SMILESCC1NCCN(C(=O)CCSCc2ccccn2)C1C
InChIInChI=1S/C15H23N3OS/c1-12-13(2)18(9-8-16-12)15(19)6-10-20-11-14-5-3-4-7-17-14/h3-5,7,12-13,16H,6,8-11H2,1-2H3
InChIKeyKVBWCWXDQNSKQR-UHFFFAOYSA-N
XLogP1.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one (CID 120571362) is 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one is CC1NCCN(C(=O)CCSCc2ccccn2)C1C.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
The InChIKey is KVBWCWXDQNSKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12-13(2)18(9-8-16-12)15(19)6-10-20-11-14-5-3-4-7-17-14/h3-5,7,12-13,16H,6,8-11H2,1-2H3.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one has a molecular weight of 293.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one is sourced from PubChem (CID 120571362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).