(3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

C16H26N4O2S — CID 96566783

IUPAC(3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1nccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)15-17-6-4-14(18-15)20-9-7-19(8-10-20)13-5-11-23(21,22)12-13/h4,6,13H,5,7-12H2,1-3H3/t13-/m0/s1
InChIKeyOLCIKIOUWMSUSQ-ZDUSSCGKSA-N
MW338.48 g/mol
LogP1.08
Rot. Bonds2

About (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 96566783) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID96566783
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name(3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1nccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)15-17-6-4-14(18-15)20-9-7-19(8-10-20)13-5-11-23(21,22)12-13/h4,6,13H,5,7-12H2,1-3H3/t13-/m0/s1
InChIKeyOLCIKIOUWMSUSQ-ZDUSSCGKSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 96566783) is (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is CC(C)(C)c1nccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1.
What is the InChIKey of (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is OLCIKIOUWMSUSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-16(2,3)15-17-6-4-14(18-15)20-9-7-19(8-10-20)13-5-11-23(21,22)12-13/h4,6,13H,5,7-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 338.48 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 96566783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).