(3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

C13H19ClN4O3S — CID 124733143

IUPAC(3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCOc1ncc(Cl)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C13H19ClN4O3S/c1-21-13-15-8-11(14)12(16-13)18-5-3-17(4-6-18)10-2-7-22(19,20)9-10/h8,10H,2-7,9H2,1H3/t10-/m0/s1
InChIKeyKOFMFIVNMRWZSU-JTQLQIEISA-N
MW346.84 g/mol
LogP0.45
Rot. Bonds3

About (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 124733143) has the molecular formula C13H19ClN4O3S and a molecular weight of 346.84 g/mol. Its IUPAC name is (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID124733143
Molecular FormulaC13H19ClN4O3S
Molecular Weight346.84 g/mol
Exact Mass346.09
IUPAC Name(3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCOc1ncc(Cl)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C13H19ClN4O3S/c1-21-13-15-8-11(14)12(16-13)18-5-3-17(4-6-18)10-2-7-22(19,20)9-10/h8,10H,2-7,9H2,1H3/t10-/m0/s1
InChIKeyKOFMFIVNMRWZSU-JTQLQIEISA-N
XLogP0.45
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 124733143) is (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is COc1ncc(Cl)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1.
What is the InChIKey of (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is KOFMFIVNMRWZSU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN4O3S/c1-21-13-15-8-11(14)12(16-13)18-5-3-17(4-6-18)10-2-7-22(19,20)9-10/h8,10H,2-7,9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 346.84 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 124733143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).