3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile

C14H12F3N5S — CID 124890258

IUPAC3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCC[C@H](c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C14H12F3N5S/c15-14(16,17)11-8-23-13(21-11)9-2-1-5-22(7-9)12-10(6-18)19-3-4-20-12/h3-4,8-9H,1-2,5,7H2/t9-/m0/s1
InChIKeyQEDAEDYFDCSJIZ-VIFPVBQESA-N
MW339.35 g/mol
LogP3.21
Rot. Bonds2

About 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile

3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 124890258) has the molecular formula C14H12F3N5S and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile
PubChem CID124890258
Molecular FormulaC14H12F3N5S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCC[C@H](c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C14H12F3N5S/c15-14(16,17)11-8-23-13(21-11)9-2-1-5-22(7-9)12-10(6-18)19-3-4-20-12/h3-4,8-9H,1-2,5,7H2/t9-/m0/s1
InChIKeyQEDAEDYFDCSJIZ-VIFPVBQESA-N
XLogP3.21
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile (CID 124890258) is 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCC[C@H](c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is QEDAEDYFDCSJIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12F3N5S/c15-14(16,17)11-8-23-13(21-11)9-2-1-5-22(7-9)12-10(6-18)19-3-4-20-12/h3-4,8-9H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 339.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 124890258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).