[methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone

C14H21N3O2S — CID 142264915

IUPAC[methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone
SMILESCCCc1ccc(N2CCN(S(C)(=O)=C=O)CC2)nc1
InChIInChI=1S/C14H21N3O2S/c1-3-4-13-5-6-14(15-11-13)16-7-9-17(10-8-16)20(2,19)12-18/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyQYYUEQYYIPFVEI-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.05
Rot. Bonds4

About [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone

[methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone (PubChem CID 142264915) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone.

Molecular Properties

Compound Name[methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone
PubChem CID142264915
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name[methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone
SMILESCCCc1ccc(N2CCN(S(C)(=O)=C=O)CC2)nc1
InChIInChI=1S/C14H21N3O2S/c1-3-4-13-5-6-14(15-11-13)16-7-9-17(10-8-16)20(2,19)12-18/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyQYYUEQYYIPFVEI-UHFFFAOYSA-N
XLogP1.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone?
The IUPAC name of [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone (CID 142264915) is [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone.
What is the SMILES notation for [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone?
The canonical SMILES for [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone is CCCc1ccc(N2CCN(S(C)(=O)=C=O)CC2)nc1.
What is the InChIKey of [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone?
The InChIKey is QYYUEQYYIPFVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-4-13-5-6-14(15-11-13)16-7-9-17(10-8-16)20(2,19)12-18/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone?
[methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone has a molecular weight of 295.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-oxo-[4-(5-propyl-2-pyridinyl)piperazin-1-yl]-λ6-sulfanylidene]methanone is sourced from PubChem (CID 142264915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).