(4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone

C16H19F3N6OS — CID 162748719

IUPAC(4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1nsc(C(=O)N2CCC(c3ccnc(NCC(F)(F)F)n3)CC2)c1N
InChIInChI=1S/C16H19F3N6OS/c1-9-12(20)13(27-24-9)14(26)25-6-3-10(4-7-25)11-2-5-21-15(23-11)22-8-16(17,18)19/h2,5,10H,3-4,6-8,20H2,1H3,(H,21,22,23)
InChIKeyICPCFKNZTUCQHE-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.82
Rot. Bonds4

About (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone

(4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 162748719) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID162748719
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name(4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1nsc(C(=O)N2CCC(c3ccnc(NCC(F)(F)F)n3)CC2)c1N
InChIInChI=1S/C16H19F3N6OS/c1-9-12(20)13(27-24-9)14(26)25-6-3-10(4-7-25)11-2-5-21-15(23-11)22-8-16(17,18)19/h2,5,10H,3-4,6-8,20H2,1H3,(H,21,22,23)
InChIKeyICPCFKNZTUCQHE-UHFFFAOYSA-N
XLogP2.82
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 162748719) is (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1nsc(C(=O)N2CCC(c3ccnc(NCC(F)(F)F)n3)CC2)c1N.
What is the InChIKey of (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is ICPCFKNZTUCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-9-12(20)13(27-24-9)14(26)25-6-3-10(4-7-25)11-2-5-21-15(23-11)22-8-16(17,18)19/h2,5,10H,3-4,6-8,20H2,1H3,(H,21,22,23).
What are the key properties of (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone?
(4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 400.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methyl-1,2-thiazol-5-yl)-[4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162748719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).