1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

C15H22N6OS2 — CID 9325087

IUPAC1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCCn1cnn(CN2CCN(C(=O)Cc3nc(C)cs3)CC2)c1=S
InChIInChI=1S/C15H22N6OS2/c1-3-19-10-16-21(15(19)23)11-18-4-6-20(7-5-18)14(22)8-13-17-12(2)9-24-13/h9-10H,3-8,11H2,1-2H3
InChIKeyBBLVYWBPDLBKIX-UHFFFAOYSA-N
MW366.52 g/mol
LogP1.54
Rot. Bonds5

About 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 9325087) has the molecular formula C15H22N6OS2 and a molecular weight of 366.52 g/mol. Its IUPAC name is 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
PubChem CID9325087
Molecular FormulaC15H22N6OS2
Molecular Weight366.52 g/mol
Exact Mass366.13
IUPAC Name1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCCn1cnn(CN2CCN(C(=O)Cc3nc(C)cs3)CC2)c1=S
InChIInChI=1S/C15H22N6OS2/c1-3-19-10-16-21(15(19)23)11-18-4-6-20(7-5-18)14(22)8-13-17-12(2)9-24-13/h9-10H,3-8,11H2,1-2H3
InChIKeyBBLVYWBPDLBKIX-UHFFFAOYSA-N
XLogP1.54
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 9324997
2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9324948
4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40796933
1-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 17429847
N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560220
1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone;hydrochloride
CID 121067613
N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560202
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9244184
CID 131842856
CID 131842856
N-[2-(1H-indol-3-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 17432177
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 40796927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (CID 9325087) is 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is CCn1cnn(CN2CCN(C(=O)Cc3nc(C)cs3)CC2)c1=S.
What is the InChIKey of 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is BBLVYWBPDLBKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS2/c1-3-19-10-16-21(15(19)23)11-18-4-6-20(7-5-18)14(22)8-13-17-12(2)9-24-13/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 366.52 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 9325087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).