N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide

C17H26N6OS2 — CID 9245127

IUPACN-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C17H26N6OS2/c1-17(2,3)19-14(24)11-21-6-8-22(9-7-21)12-23-16(25)18-15(20-23)13-5-4-10-26-13/h4-5,10H,6-9,11-12H2,1-3H3,(H,19,24)(H,18,20,25)
InChIKeyVZAMLSMNHWESDX-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.16
Rot. Bonds5

About N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9245127) has the molecular formula C17H26N6OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide
PubChem CID9245127
Molecular FormulaC17H26N6OS2
Molecular Weight394.57 g/mol
Exact Mass394.16
IUPAC NameN-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C17H26N6OS2/c1-17(2,3)19-14(24)11-21-6-8-22(9-7-21)12-23-16(25)18-15(20-23)13-5-4-10-26-13/h4-5,10H,6-9,11-12H2,1-3H3,(H,19,24)(H,18,20,25)
InChIKeyVZAMLSMNHWESDX-UHFFFAOYSA-N
XLogP2.16
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 27076012
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 92510205
2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321339
methyl (2S,4S)-4-hydroxy-1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 9237709
N-tert-butyl-2-(2-thiophen-2-ylpyrrolo[2,3-b]pyridin-1-yl)acetamide
CID 16676126
[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331101
N-tert-butyl-2-(2-thiophen-2-ylimidazol-1-yl)acetamide
CID 113353806
N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
ethyl 1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7911137
2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4845709
2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7480093

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide (CID 9245127) is N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCN(Cn2[nH]c(-c3cccs3)nc2=S)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is VZAMLSMNHWESDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS2/c1-17(2,3)19-14(24)11-21-6-8-22(9-7-21)12-23-16(25)18-15(20-23)13-5-4-10-26-13/h4-5,10H,6-9,11-12H2,1-3H3,(H,19,24)(H,18,20,25).
What are the key properties of N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 394.57 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9245127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).