N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H30N6OS2 — CID 112764736

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)nnc1-c1cccs1
InChIInChI=1S/C23H30N6OS2/c1-2-29-22(20-9-6-16-31-20)25-26-23(29)32-18-21(30)24-10-11-27-12-14-28(15-13-27)17-19-7-4-3-5-8-19/h3-9,16H,2,10-15,17-18H2,1H3,(H,24,30)
InChIKeyKBJUOLZOZQJKJU-UHFFFAOYSA-N
MW470.67 g/mol
LogP3.05
Rot. Bonds10

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 112764736) has the molecular formula C23H30N6OS2 and a molecular weight of 470.67 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID112764736
Molecular FormulaC23H30N6OS2
Molecular Weight470.67 g/mol
Exact Mass470.19
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)nnc1-c1cccs1
InChIInChI=1S/C23H30N6OS2/c1-2-29-22(20-9-6-16-31-20)25-26-23(29)32-18-21(30)24-10-11-27-12-14-28(15-13-27)17-19-7-4-3-5-8-19/h3-9,16H,2,10-15,17-18H2,1H3,(H,24,30)
InChIKeyKBJUOLZOZQJKJU-UHFFFAOYSA-N
XLogP3.05
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2585994
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 4826524
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 55634707
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 8575299
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 2586416
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 86935717

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 112764736) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)nnc1-c1cccs1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KBJUOLZOZQJKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS2/c1-2-29-22(20-9-6-16-31-20)25-26-23(29)32-18-21(30)24-10-11-27-12-14-28(15-13-27)17-19-7-4-3-5-8-19/h3-9,16H,2,10-15,17-18H2,1H3,(H,24,30).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 470.67 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 112764736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).