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

C22H28N6O2S — CID 55634707

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
SMILESCCn1c(SCC(=O)NCCN2CCN(c3ccccc3)CC2)nnc1-c1ccco1
InChIInChI=1S/C22H28N6O2S/c1-2-28-21(19-9-6-16-30-19)24-25-22(28)31-17-20(29)23-10-11-26-12-14-27(15-13-26)18-7-4-3-5-8-18/h3-9,16H,2,10-15,17H2,1H3,(H,23,29)
InChIKeySRRIMNJBAOCBNG-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.59
Rot. Bonds9

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

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide (PubChem CID 55634707) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
PubChem CID55634707
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
SMILESCCn1c(SCC(=O)NCCN2CCN(c3ccccc3)CC2)nnc1-c1ccco1
InChIInChI=1S/C22H28N6O2S/c1-2-28-21(19-9-6-16-30-19)24-25-22(28)31-17-20(29)23-10-11-26-12-14-27(15-13-26)18-7-4-3-5-8-18/h3-9,16H,2,10-15,17H2,1H3,(H,23,29)
InChIKeySRRIMNJBAOCBNG-UHFFFAOYSA-N
XLogP2.59
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 9483010
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653463
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27929330
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27929298
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028321
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112764736
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 23773242
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26696092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide (CID 55634707) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide is CCn1c(SCC(=O)NCCN2CCN(c3ccccc3)CC2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is SRRIMNJBAOCBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-2-28-21(19-9-6-16-30-19)24-25-22(28)31-17-20(29)23-10-11-26-12-14-27(15-13-26)18-7-4-3-5-8-18/h3-9,16H,2,10-15,17H2,1H3,(H,23,29).
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 55634707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).