3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide

C14H19N5O3S — CID 72876549

IUPAC3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1nc2c(N3CCN(C4CCS(=O)(=O)C4)CC3)ncnc2o1
InChIInChI=1S/C14H19N5O3S/c1-10-17-12-13(15-9-16-14(12)22-10)19-5-3-18(4-6-19)11-2-7-23(20,21)8-11/h9,11H,2-8H2,1H3
InChIKeyWTNZMMXQUNSBBQ-UHFFFAOYSA-N
MW337.41 g/mol
LogP0.24
Rot. Bonds2

About 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide

3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 72876549) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID72876549
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1nc2c(N3CCN(C4CCS(=O)(=O)C4)CC3)ncnc2o1
InChIInChI=1S/C14H19N5O3S/c1-10-17-12-13(15-9-16-14(12)22-10)19-5-3-18(4-6-19)11-2-7-23(20,21)8-11/h9,11H,2-8H2,1H3
InChIKeyWTNZMMXQUNSBBQ-UHFFFAOYSA-N
XLogP0.24
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 72876549) is 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide is Cc1nc2c(N3CCN(C4CCS(=O)(=O)C4)CC3)ncnc2o1.
What is the InChIKey of 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is WTNZMMXQUNSBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-10-17-12-13(15-9-16-14(12)22-10)19-5-3-18(4-6-19)11-2-7-23(20,21)8-11/h9,11H,2-8H2,1H3.
What are the key properties of 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 337.41 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72876549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).