2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

C16H17FN4O2S — CID 170787742

IUPAC2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(N[C@H]4COC[C@H]4F)nc3n2)c(O)c1
InChIInChI=1S/C16H17FN4O2S/c1-8-3-9(2)14(12(22)4-8)21-5-13-15(20-21)19-16(24-13)18-11-7-23-6-10(11)17/h3-5,10-11,22H,6-7H2,1-2H3,(H,18,19,20)/t10-,11+/m1/s1
InChIKeyVLIRTWPPYYNGKL-MNOVXSKESA-N
MW348.40 g/mol
LogP2.95
Rot. Bonds3

About 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (PubChem CID 170787742) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
PubChem CID170787742
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(N[C@H]4COC[C@H]4F)nc3n2)c(O)c1
InChIInChI=1S/C16H17FN4O2S/c1-8-3-9(2)14(12(22)4-8)21-5-13-15(20-21)19-16(24-13)18-11-7-23-6-10(11)17/h3-5,10-11,22H,6-7H2,1-2H3,(H,18,19,20)/t10-,11+/m1/s1
InChIKeyVLIRTWPPYYNGKL-MNOVXSKESA-N
XLogP2.95
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (CID 170787742) is 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is Cc1cc(C)c(-n2cc3sc(N[C@H]4COC[C@H]4F)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The InChIKey is VLIRTWPPYYNGKL-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-8-3-9(2)14(12(22)4-8)21-5-13-15(20-21)19-16(24-13)18-11-7-23-6-10(11)17/h3-5,10-11,22H,6-7H2,1-2H3,(H,18,19,20)/t10-,11+/m1/s1.
What are the key properties of 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol has a molecular weight of 348.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 170787742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).