4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole

C18H22F3N3S — CID 2746227

IUPAC4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2ccc(N3CCC(C(F)(F)F)CC3)nc2)n1
InChIInChI=1S/C18H22F3N3S/c1-17(2,3)14-11-25-16(23-14)12-4-5-15(22-10-12)24-8-6-13(7-9-24)18(19,20)21/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyUJWAYPIVWRMNPU-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.28
Rot. Bonds2

About 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole

4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole (PubChem CID 2746227) has the molecular formula C18H22F3N3S and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole
PubChem CID2746227
Molecular FormulaC18H22F3N3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2ccc(N3CCC(C(F)(F)F)CC3)nc2)n1
InChIInChI=1S/C18H22F3N3S/c1-17(2,3)14-11-25-16(23-14)12-4-5-15(22-10-12)24-8-6-13(7-9-24)18(19,20)21/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyUJWAYPIVWRMNPU-UHFFFAOYSA-N
XLogP5.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole (CID 2746227) is 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole is CC(C)(C)c1csc(-c2ccc(N3CCC(C(F)(F)F)CC3)nc2)n1.
What is the InChIKey of 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole?
The InChIKey is UJWAYPIVWRMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3S/c1-17(2,3)14-11-25-16(23-14)12-4-5-15(22-10-12)24-8-6-13(7-9-24)18(19,20)21/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole?
4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole has a molecular weight of 369.46 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 2746227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).