(2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone

C14H20F2N2O2S — CID 136544021

IUPAC(2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1nc(C(=O)N2CCC(F)(F)C(CO)C2)cs1
InChIInChI=1S/C14H20F2N2O2S/c1-13(2,3)12-17-10(8-21-12)11(20)18-5-4-14(15,16)9(6-18)7-19/h8-9,19H,4-7H2,1-3H3
InChIKeyHEXOMJPVAHVOJE-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.53
Rot. Bonds2

About (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone

(2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 136544021) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID136544021
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name(2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1nc(C(=O)N2CCC(F)(F)C(CO)C2)cs1
InChIInChI=1S/C14H20F2N2O2S/c1-13(2,3)12-17-10(8-21-12)11(20)18-5-4-14(15,16)9(6-18)7-19/h8-9,19H,4-7H2,1-3H3
InChIKeyHEXOMJPVAHVOJE-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 136544021) is (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone is CC(C)(C)c1nc(C(=O)N2CCC(F)(F)C(CO)C2)cs1.
What is the InChIKey of (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is HEXOMJPVAHVOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-13(2,3)12-17-10(8-21-12)11(20)18-5-4-14(15,16)9(6-18)7-19/h8-9,19H,4-7H2,1-3H3.
What are the key properties of (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone?
(2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 318.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 136544021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).