2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one

C16H21N5O2S2 — CID 169040529

IUPAC2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)N2CCN(c3nccs3)CC2)n1
InChIInChI=1S/C16H21N5O2S2/c1-11(2)12-9-13(22)19-15(18-12)25-10-14(23)20-4-6-21(7-5-20)16-17-3-8-24-16/h3,8-9,11H,4-7,10H2,1-2H3,(H,18,19,22)
InChIKeyAUOSOXFMDPXGJU-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.79
Rot. Bonds5

About 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one

2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 169040529) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID169040529
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)N2CCN(c3nccs3)CC2)n1
InChIInChI=1S/C16H21N5O2S2/c1-11(2)12-9-13(22)19-15(18-12)25-10-14(23)20-4-6-21(7-5-20)16-17-3-8-24-16/h3,8-9,11H,4-7,10H2,1-2H3,(H,18,19,22)
InChIKeyAUOSOXFMDPXGJU-UHFFFAOYSA-N
XLogP1.79
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (CID 169040529) is 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(SCC(=O)N2CCN(c3nccs3)CC2)n1.
What is the InChIKey of 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is AUOSOXFMDPXGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-11(2)12-9-13(22)19-15(18-12)25-10-14(23)20-4-6-21(7-5-20)16-17-3-8-24-16/h3,8-9,11H,4-7,10H2,1-2H3,(H,18,19,22).
What are the key properties of 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 379.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 169040529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).