N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C25H28N3OS+ — CID 9027350

IUPACN-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1SCc1ccccc1
InChIInChI=1S/C25H27N3OS/c29-25(19-27-15-17-28(18-16-27)22-11-5-2-6-12-22)26-23-13-7-8-14-24(23)30-20-21-9-3-1-4-10-21/h1-14H,15-20H2,(H,26,29)/p+1
InChIKeyJONLMPVZJHTMOY-UHFFFAOYSA-O
MW418.59 g/mol
LogP3.32
Rot. Bonds7

About N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 9027350) has the molecular formula C25H28N3OS+ and a molecular weight of 418.59 g/mol. Its IUPAC name is N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID9027350
Molecular FormulaC25H28N3OS+
Molecular Weight418.59 g/mol
Exact Mass418.19
IUPAC NameN-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1SCc1ccccc1
InChIInChI=1S/C25H27N3OS/c29-25(19-27-15-17-28(18-16-27)22-11-5-2-6-12-22)26-23-13-7-8-14-24(23)30-20-21-9-3-1-4-10-21/h1-14H,15-20H2,(H,26,29)/p+1
InChIKeyJONLMPVZJHTMOY-UHFFFAOYSA-O
XLogP3.32
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-benzylsulfanylphenyl)acetamide
CID 9033852
N-(2-phenylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2653965
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
N-(2-benzylsulfanylphenyl)-2-morpholin-4-ylacetamide
CID 9033759
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688394
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857
N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 9027350) is N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1SCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is JONLMPVZJHTMOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3OS/c29-25(19-27-15-17-28(18-16-27)22-11-5-2-6-12-22)26-23-13-7-8-14-24(23)30-20-21-9-3-1-4-10-21/h1-14H,15-20H2,(H,26,29)/p+1.
What are the key properties of N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 418.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 9027350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).