2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

C14H13F3N6S — CID 133402874

IUPAC2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(C2CCCN(c3ncnc4nc[nH]c34)C2)n1
InChIInChI=1S/C14H13F3N6S/c15-14(16,17)9-5-24-13(22-9)8-2-1-3-23(4-8)12-10-11(19-6-18-10)20-7-21-12/h5-8H,1-4H2,(H,18,19,20,21)
InChIKeyFREHHZLVMOSCMG-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.21
Rot. Bonds2

About 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 133402874) has the molecular formula C14H13F3N6S and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID133402874
Molecular FormulaC14H13F3N6S
Molecular Weight354.36 g/mol
Exact Mass354.09
IUPAC Name2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(C2CCCN(c3ncnc4nc[nH]c34)C2)n1
InChIInChI=1S/C14H13F3N6S/c15-14(16,17)9-5-24-13(22-9)8-2-1-3-23(4-8)12-10-11(19-6-18-10)20-7-21-12/h5-8H,1-4H2,(H,18,19,20,21)
InChIKeyFREHHZLVMOSCMG-UHFFFAOYSA-N
XLogP3.21
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 133402874) is 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is FC(F)(F)c1csc(C2CCCN(c3ncnc4nc[nH]c34)C2)n1.
What is the InChIKey of 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is FREHHZLVMOSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6S/c15-14(16,17)9-5-24-13(22-9)8-2-1-3-23(4-8)12-10-11(19-6-18-10)20-7-21-12/h5-8H,1-4H2,(H,18,19,20,21).
What are the key properties of 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 354.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7H-purin-6-yl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 133402874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).