[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone

C14H20N6O2S — CID 136557386

IUPAC[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCN(C)c1n[nH]c(C2CCN(C(=O)c3csc(CO)n3)CC2)n1
InChIInChI=1S/C14H20N6O2S/c1-19(2)14-16-12(17-18-14)9-3-5-20(6-4-9)13(22)10-8-23-11(7-21)15-10/h8-9,21H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyJIJQLEUXTOKDRG-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.84
Rot. Bonds4

About [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone

[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 136557386) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
PubChem CID136557386
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCN(C)c1n[nH]c(C2CCN(C(=O)c3csc(CO)n3)CC2)n1
InChIInChI=1S/C14H20N6O2S/c1-19(2)14-16-12(17-18-14)9-3-5-20(6-4-9)13(22)10-8-23-11(7-21)15-10/h8-9,21H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyJIJQLEUXTOKDRG-UHFFFAOYSA-N
XLogP0.84
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone (CID 136557386) is [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone is CN(C)c1n[nH]c(C2CCN(C(=O)c3csc(CO)n3)CC2)n1.
What is the InChIKey of [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is JIJQLEUXTOKDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-19(2)14-16-12(17-18-14)9-3-5-20(6-4-9)13(22)10-8-23-11(7-21)15-10/h8-9,21H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 336.42 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 136557386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).