4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride

C20H27Cl2N5OS — CID 154892633

IUPAC4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(CC2CCNCC2)nn(Cc2csc(-c3ccccc3)n2)c1=O.Cl.Cl
InChIInChI=1S/C20H25N5OS.2ClH/c1-2-24-18(12-15-8-10-21-11-9-15)23-25(20(24)26)13-17-14-27-19(22-17)16-6-4-3-5-7-16;;/h3-7,14-15,21H,2,8-13H2,1H3;2*1H
InChIKeyRNUZEDDWLPFBDF-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.62
Rot. Bonds6

About 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride

4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 154892633) has the molecular formula C20H27Cl2N5OS and a molecular weight of 456.44 g/mol. Its IUPAC name is 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
PubChem CID154892633
Molecular FormulaC20H27Cl2N5OS
Molecular Weight456.44 g/mol
Exact Mass455.13
IUPAC Name4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(CC2CCNCC2)nn(Cc2csc(-c3ccccc3)n2)c1=O.Cl.Cl
InChIInChI=1S/C20H25N5OS.2ClH/c1-2-24-18(12-15-8-10-21-11-9-15)23-25(20(24)26)13-17-14-27-19(22-17)16-6-4-3-5-7-16;;/h3-7,14-15,21H,2,8-13H2,1H3;2*1H
InChIKeyRNUZEDDWLPFBDF-UHFFFAOYSA-N
XLogP3.62
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50956105
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50977284
2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154924794
2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154892433
4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
CID 50949274
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154888449
4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 95553065
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154891629
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 56712803
2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50961232
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-piperazin-1-ylpyridazin-3-one
CID 29219667

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride (CID 154892633) is 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride is CCn1c(CC2CCNCC2)nn(Cc2csc(-c3ccccc3)n2)c1=O.Cl.Cl.
What is the InChIKey of 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is RNUZEDDWLPFBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS.2ClH/c1-2-24-18(12-15-8-10-21-11-9-15)23-25(20(24)26)13-17-14-27-19(22-17)16-6-4-3-5-7-16;;/h3-7,14-15,21H,2,8-13H2,1H3;2*1H.
What are the key properties of 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 456.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 154892633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).