1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C16H22F3N5OS — CID 133346940

IUPAC1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cn2nc(NCC3CCN(C(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C16H22F3N5OS/c1-15(2,3)11-9-24-14(21-11)26-13(22-24)20-8-10-4-6-23(7-5-10)12(25)16(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeySOSFCGNNSYQRCV-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.30
Rot. Bonds3

About 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 133346940) has the molecular formula C16H22F3N5OS and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID133346940
Molecular FormulaC16H22F3N5OS
Molecular Weight389.45 g/mol
Exact Mass389.15
IUPAC Name1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cn2nc(NCC3CCN(C(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C16H22F3N5OS/c1-15(2,3)11-9-24-14(21-11)26-13(22-24)20-8-10-4-6-23(7-5-10)12(25)16(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeySOSFCGNNSYQRCV-UHFFFAOYSA-N
XLogP3.30
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 133346940) is 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1cn2nc(NCC3CCN(C(=O)C(F)(F)F)CC3)sc2n1.
What is the InChIKey of 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is SOSFCGNNSYQRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5OS/c1-15(2,3)11-9-24-14(21-11)26-13(22-24)20-8-10-4-6-23(7-5-10)12(25)16(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22).
What are the key properties of 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 389.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 133346940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).