7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H17F3N4OS — CID 167927003

IUPAC7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESNC[C@@H]1CCCN(Cc2cc(=O)n3ccsc3n2)[C@@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4OS/c15-14(16,17)12-9(7-18)2-1-3-20(12)8-10-6-11(22)21-4-5-23-13(21)19-10/h4-6,9,12H,1-3,7-8,18H2/t9-,12-/m0/s1
InChIKeyDYOHVOZSFZVMAX-CABZTGNLSA-N
MW346.38 g/mol
LogP1.86
Rot. Bonds3

About 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 167927003) has the molecular formula C14H17F3N4OS and a molecular weight of 346.38 g/mol. Its IUPAC name is 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID167927003
Molecular FormulaC14H17F3N4OS
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Name7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESNC[C@@H]1CCCN(Cc2cc(=O)n3ccsc3n2)[C@@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4OS/c15-14(16,17)12-9(7-18)2-1-3-20(12)8-10-6-11(22)21-4-5-23-13(21)19-10/h4-6,9,12H,1-3,7-8,18H2/t9-,12-/m0/s1
InChIKeyDYOHVOZSFZVMAX-CABZTGNLSA-N
XLogP1.86
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 167927003) is 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is NC[C@@H]1CCCN(Cc2cc(=O)n3ccsc3n2)[C@@H]1C(F)(F)F.
What is the InChIKey of 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DYOHVOZSFZVMAX-CABZTGNLSA-N. The full InChI is InChI=1S/C14H17F3N4OS/c15-14(16,17)12-9(7-18)2-1-3-20(12)8-10-6-11(22)21-4-5-23-13(21)19-10/h4-6,9,12H,1-3,7-8,18H2/t9-,12-/m0/s1.
What are the key properties of 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 346.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 167927003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).