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

C14H20F2N2O2S — CID 139004760

IUPAC[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
SMILESCC(C)Cc1nc(C(=O)N2CCC(F)(F)C(CO)C2)cs1
InChIInChI=1S/C14H20F2N2O2S/c1-9(2)5-12-17-11(8-21-12)13(20)18-4-3-14(15,16)10(6-18)7-19/h8-10,19H,3-7H2,1-2H3
InChIKeyPFYLUGWWSFOMGA-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.43
Rot. Bonds4

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

[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone (PubChem CID 139004760) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
PubChem CID139004760
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
SMILESCC(C)Cc1nc(C(=O)N2CCC(F)(F)C(CO)C2)cs1
InChIInChI=1S/C14H20F2N2O2S/c1-9(2)5-12-17-11(8-21-12)13(20)18-4-3-14(15,16)10(6-18)7-19/h8-10,19H,3-7H2,1-2H3
InChIKeyPFYLUGWWSFOMGA-UHFFFAOYSA-N
XLogP2.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone (CID 139004760) is [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone is CC(C)Cc1nc(C(=O)N2CCC(F)(F)C(CO)C2)cs1.
What is the InChIKey of [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is PFYLUGWWSFOMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-9(2)5-12-17-11(8-21-12)13(20)18-4-3-14(15,16)10(6-18)7-19/h8-10,19H,3-7H2,1-2H3.
What are the key properties of [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone?
[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 318.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 139004760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).