4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol

C19H22N4O2S2 — CID 133443900

IUPAC4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol
SMILESCSc1nc2ncnc(N(Cc3ccccc3)CC3(O)CCOCC3)c2s1
InChIInChI=1S/C19H22N4O2S2/c1-26-18-22-16-15(27-18)17(21-13-20-16)23(11-14-5-3-2-4-6-14)12-19(24)7-9-25-10-8-19/h2-6,13,24H,7-12H2,1H3
InChIKeyMOTUTODPOMLVGN-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.36
Rot. Bonds6

About 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol

4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol (PubChem CID 133443900) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol
PubChem CID133443900
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol
SMILESCSc1nc2ncnc(N(Cc3ccccc3)CC3(O)CCOCC3)c2s1
InChIInChI=1S/C19H22N4O2S2/c1-26-18-22-16-15(27-18)17(21-13-20-16)23(11-14-5-3-2-4-6-14)12-19(24)7-9-25-10-8-19/h2-6,13,24H,7-12H2,1H3
InChIKeyMOTUTODPOMLVGN-UHFFFAOYSA-N
XLogP3.36
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol (CID 133443900) is 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol is CSc1nc2ncnc(N(Cc3ccccc3)CC3(O)CCOCC3)c2s1.
What is the InChIKey of 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol?
The InChIKey is MOTUTODPOMLVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-26-18-22-16-15(27-18)17(21-13-20-16)23(11-14-5-3-2-4-6-14)12-19(24)7-9-25-10-8-19/h2-6,13,24H,7-12H2,1H3.
What are the key properties of 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol?
4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol has a molecular weight of 402.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol is sourced from PubChem (CID 133443900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).