N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide

C22H26ClN6OS+ — CID 4206468

IUPACN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)CSc2nc[nH][n+]2-c2ccccc2)CC1
InChIInChI=1S/C22H25ClN6OS/c1-2-27-10-12-28(13-11-27)20-9-8-17(23)14-19(20)26-21(30)15-31-22-24-16-25-29(22)18-6-4-3-5-7-18/h3-9,14,16H,2,10-13,15H2,1H3,(H,26,30)/p+1
InChIKeyFDHBJUUZKVBFHK-UHFFFAOYSA-O
MW458.01 g/mol
LogP3.21
Rot. Bonds7

About N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide

N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide (PubChem CID 4206468) has the molecular formula C22H26ClN6OS+ and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
PubChem CID4206468
Molecular FormulaC22H26ClN6OS+
Molecular Weight458.01 g/mol
Exact Mass457.16
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)CSc2nc[nH][n+]2-c2ccccc2)CC1
InChIInChI=1S/C22H25ClN6OS/c1-2-27-10-12-28(13-11-27)20-9-8-17(23)14-19(20)26-21(30)15-31-22-24-16-25-29(22)18-6-4-3-5-7-18/h3-9,14,16H,2,10-13,15H2,1H3,(H,26,30)/p+1
InChIKeyFDHBJUUZKVBFHK-UHFFFAOYSA-O
XLogP3.21
TPSA68.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 55757427
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55364878
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3630605
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N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 17451721
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-propoxyphenoxy)acetamide
CID 55359272
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
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methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide (CID 4206468) is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide is CCN1CCN(c2ccc(Cl)cc2NC(=O)CSc2nc[nH][n+]2-c2ccccc2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?
The InChIKey is FDHBJUUZKVBFHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25ClN6OS/c1-2-27-10-12-28(13-11-27)20-9-8-17(23)14-19(20)26-21(30)15-31-22-24-16-25-29(22)18-6-4-3-5-7-18/h3-9,14,16H,2,10-13,15H2,1H3,(H,26,30)/p+1.
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide has a molecular weight of 458.01 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4206468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).