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

C18H26N6O2S2 — CID 18272547

IUPACN-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C18H26N6O2S2/c1-2-3-6-19-15(25)12-22-7-9-23(10-8-22)16(26)13-24-17(20-21-18(24)27)14-5-4-11-28-14/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,19,25)(H,21,27)
InChIKeyQYXAQLQLQADPSK-UHFFFAOYSA-N
MW422.58 g/mol
LogP1.73
Rot. Bonds8

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

N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide (PubChem CID 18272547) has the molecular formula C18H26N6O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
PubChem CID18272547
Molecular FormulaC18H26N6O2S2
Molecular Weight422.58 g/mol
Exact Mass422.16
IUPAC NameN-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C18H26N6O2S2/c1-2-3-6-19-15(25)12-22-7-9-23(10-8-22)16(26)13-24-17(20-21-18(24)27)14-5-4-11-28-14/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,19,25)(H,21,27)
InChIKeyQYXAQLQLQADPSK-UHFFFAOYSA-N
XLogP1.73
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274
1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 43016805
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46571169
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 134044577
N-[2-(N-methylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17450006
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 27847472
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide
CID 8865534
N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27859340
N-(1H-benzimidazol-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18105191
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide (CID 18272547) is N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)CC1.
What is the InChIKey of N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is QYXAQLQLQADPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S2/c1-2-3-6-19-15(25)12-22-7-9-23(10-8-22)16(26)13-24-17(20-21-18(24)27)14-5-4-11-28-14/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,19,25)(H,21,27).
What are the key properties of N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 422.58 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 18272547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).