3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol

C16H17N5OS2 — CID 133426611

IUPAC3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
SMILESCSc1nc2ncnc(N3CCN(c4cccc(O)c4)CC3)c2s1
InChIInChI=1S/C16H17N5OS2/c1-23-16-19-14-13(24-16)15(18-10-17-14)21-7-5-20(6-8-21)11-3-2-4-12(22)9-11/h2-4,9-10,22H,5-8H2,1H3
InChIKeyOMGILKWEXDXZPC-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.84
Rot. Bonds3

About 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol

3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol (PubChem CID 133426611) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
PubChem CID133426611
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
SMILESCSc1nc2ncnc(N3CCN(c4cccc(O)c4)CC3)c2s1
InChIInChI=1S/C16H17N5OS2/c1-23-16-19-14-13(24-16)15(18-10-17-14)21-7-5-20(6-8-21)11-3-2-4-12(22)9-11/h2-4,9-10,22H,5-8H2,1H3
InChIKeyOMGILKWEXDXZPC-UHFFFAOYSA-N
XLogP2.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol?
The IUPAC name of 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol (CID 133426611) is 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol?
The canonical SMILES for 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol is CSc1nc2ncnc(N3CCN(c4cccc(O)c4)CC3)c2s1.
What is the InChIKey of 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol?
The InChIKey is OMGILKWEXDXZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-23-16-19-14-13(24-16)15(18-10-17-14)21-7-5-20(6-8-21)11-3-2-4-12(22)9-11/h2-4,9-10,22H,5-8H2,1H3.
What are the key properties of 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol?
3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol has a molecular weight of 359.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 133426611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).