2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole

C14H18F3N5S — CID 124744342

IUPAC2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(C)n(C[C@@H]2CCCN(c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C14H18F3N5S/c1-9-19-10(2)22(20-9)8-11-4-3-5-21(7-11)13-18-6-12(23-13)14(15,16)17/h6,11H,3-5,7-8H2,1-2H3/t11-/m1/s1
InChIKeyZXDIZXHIYFKDTE-LLVKDONJSA-N
MW345.39 g/mol
LogP3.29
Rot. Bonds3

About 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole

2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole (PubChem CID 124744342) has the molecular formula C14H18F3N5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
PubChem CID124744342
Molecular FormulaC14H18F3N5S
Molecular Weight345.39 g/mol
Exact Mass345.12
IUPAC Name2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(C)n(C[C@@H]2CCCN(c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C14H18F3N5S/c1-9-19-10(2)22(20-9)8-11-4-3-5-21(7-11)13-18-6-12(23-13)14(15,16)17/h6,11H,3-5,7-8H2,1-2H3/t11-/m1/s1
InChIKeyZXDIZXHIYFKDTE-LLVKDONJSA-N
XLogP3.29
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole (CID 124744342) is 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole is Cc1nc(C)n(C[C@@H]2CCCN(c3ncc(C(F)(F)F)s3)C2)n1.
What is the InChIKey of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The InChIKey is ZXDIZXHIYFKDTE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18F3N5S/c1-9-19-10(2)22(20-9)8-11-4-3-5-21(7-11)13-18-6-12(23-13)14(15,16)17/h6,11H,3-5,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole has a molecular weight of 345.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 124744342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).