2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide

C14H22N4O2S — CID 138018958

IUPAC2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
SMILESCc1cc(N2CCN(CC3CCCS3(=O)=O)CC2)ncn1
InChIInChI=1S/C14H22N4O2S/c1-12-9-14(16-11-15-12)18-6-4-17(5-7-18)10-13-3-2-8-21(13,19)20/h9,11,13H,2-8,10H2,1H3
InChIKeyVCSVBGKBFNJCEP-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.48
Rot. Bonds3

About 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide

2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 138018958) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID138018958
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
SMILESCc1cc(N2CCN(CC3CCCS3(=O)=O)CC2)ncn1
InChIInChI=1S/C14H22N4O2S/c1-12-9-14(16-11-15-12)18-6-4-17(5-7-18)10-13-3-2-8-21(13,19)20/h9,11,13H,2-8,10H2,1H3
InChIKeyVCSVBGKBFNJCEP-UHFFFAOYSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide (CID 138018958) is 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide is Cc1cc(N2CCN(CC3CCCS3(=O)=O)CC2)ncn1.
What is the InChIKey of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is VCSVBGKBFNJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-12-9-14(16-11-15-12)18-6-4-17(5-7-18)10-13-3-2-8-21(13,19)20/h9,11,13H,2-8,10H2,1H3.
What are the key properties of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 310.42 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 138018958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).