[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C20H31F3N4OS — CID 78903012

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cs1
InChIInChI=1S/C20H31F3N4OS/c1-19(2,3)18-24-16(13-29-18)12-25-8-10-27(11-9-25)17(28)15-4-6-26(7-5-15)14-20(21,22)23/h13,15H,4-12,14H2,1-3H3
InChIKeyICQYLTCXAABVLC-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.36
Rot. Bonds4

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 78903012) has the molecular formula C20H31F3N4OS and a molecular weight of 432.56 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID78903012
Molecular FormulaC20H31F3N4OS
Molecular Weight432.56 g/mol
Exact Mass432.22
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cs1
InChIInChI=1S/C20H31F3N4OS/c1-19(2,3)18-24-16(13-29-18)12-25-8-10-27(11-9-25)17(28)15-4-6-26(7-5-15)14-20(21,22)23/h13,15H,4-12,14H2,1-3H3
InChIKeyICQYLTCXAABVLC-UHFFFAOYSA-N
XLogP3.36
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 78903012) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is CC(C)(C)c1nc(CN2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cs1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is ICQYLTCXAABVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4OS/c1-19(2,3)18-24-16(13-29-18)12-25-8-10-27(11-9-25)17(28)15-4-6-26(7-5-15)14-20(21,22)23/h13,15H,4-12,14H2,1-3H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 432.56 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 78903012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).