2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

C22H27N7O2S2 — CID 24657035

IUPAC2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnc(-c3cccs3)n2N)CC1
InChIInChI=1S/C22H27N7O2S2/c1-2-16-6-3-4-7-17(16)24-19(30)14-27-9-11-28(12-10-27)20(31)15-33-22-26-25-21(29(22)23)18-8-5-13-32-18/h3-8,13H,2,9-12,14-15,23H2,1H3,(H,24,30)
InChIKeyACMKPGRSPQUUPP-UHFFFAOYSA-N
MW485.64 g/mol
LogP2.16
Rot. Bonds8

About 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 24657035) has the molecular formula C22H27N7O2S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID24657035
Molecular FormulaC22H27N7O2S2
Molecular Weight485.64 g/mol
Exact Mass485.17
IUPAC Name2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnc(-c3cccs3)n2N)CC1
InChIInChI=1S/C22H27N7O2S2/c1-2-16-6-3-4-7-17(16)24-19(30)14-27-9-11-28(12-10-27)20(31)15-33-22-26-25-21(29(22)23)18-8-5-13-32-18/h3-8,13H,2,9-12,14-15,23H2,1H3,(H,24,30)
InChIKeyACMKPGRSPQUUPP-UHFFFAOYSA-N
XLogP2.16
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-ethylphenyl)-2-[4-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8565061
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5019429
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 4277127
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780428
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 119833554
N-(2-ethylphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120703347
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2410445
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7272956
N-(2-ethylphenyl)-2-(4-hexanoylpiperazin-1-yl)acetamide
CID 60522003
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24559248
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7295362

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (CID 24657035) is 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnc(-c3cccs3)n2N)CC1.
What is the InChIKey of 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is ACMKPGRSPQUUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S2/c1-2-16-6-3-4-7-17(16)24-19(30)14-27-9-11-28(12-10-27)20(31)15-33-22-26-25-21(29(22)23)18-8-5-13-32-18/h3-8,13H,2,9-12,14-15,23H2,1H3,(H,24,30).
What are the key properties of 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 485.64 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 24657035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).