2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C20H26ClN3OS+2 — CID 9390201

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H24ClN3OS/c1-26-19-4-2-3-18(13-19)22-20(25)15-24-11-9-23(10-12-24)14-16-5-7-17(21)8-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+2
InChIKeyIYKIGZYQDJKXRY-UHFFFAOYSA-P
MW391.97 g/mol
LogP0.98
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 9390201) has the molecular formula C20H26ClN3OS+2 and a molecular weight of 391.97 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID9390201
Molecular FormulaC20H26ClN3OS+2
Molecular Weight391.97 g/mol
Exact Mass391.15
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H24ClN3OS/c1-26-19-4-2-3-18(13-19)22-20(25)15-24-11-9-23(10-12-24)14-16-5-7-17(21)8-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+2
InChIKeyIYKIGZYQDJKXRY-UHFFFAOYSA-P
XLogP0.98
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.97
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9443698
1-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 26086733
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 8005789
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720944
2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53050143
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46771851
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 9390201) is 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is IYKIGZYQDJKXRY-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24ClN3OS/c1-26-19-4-2-3-18(13-19)22-20(25)15-24-11-9-23(10-12-24)14-16-5-7-17(21)8-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+2.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 391.97 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 9390201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).