N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide

C24H32N3O2S+ — CID 9291506

IUPACN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)CC1
InChIInChI=1S/C24H31N3O2S/c1-2-26-13-15-27(16-14-26)20-11-9-19(10-12-20)25-24(28)22-7-3-4-8-23(22)30-18-21-6-5-17-29-21/h3-4,7-12,21H,2,5-6,13-18H2,1H3,(H,25,28)/p+1/t21-/m1/s1
InChIKeyKBCJVKWFHAIYHN-OAQYLSRUSA-O
MW426.61 g/mol
LogP2.93
Rot. Bonds7

About N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide

N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide (PubChem CID 9291506) has the molecular formula C24H32N3O2S+ and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
PubChem CID9291506
Molecular FormulaC24H32N3O2S+
Molecular Weight426.61 g/mol
Exact Mass426.22
IUPAC NameN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)CC1
InChIInChI=1S/C24H31N3O2S/c1-2-26-13-15-27(16-14-26)20-11-9-19(10-12-20)25-24(28)22-7-3-4-8-23(22)30-18-21-6-5-17-29-21/h3-4,7-12,21H,2,5-6,13-18H2,1H3,(H,25,28)/p+1/t21-/m1/s1
InChIKeyKBCJVKWFHAIYHN-OAQYLSRUSA-O
XLogP2.93
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 86830268
N-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 97009801
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
N-(4-cyclopentylsulfanylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55599322
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzamide
CID 41118349
diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55395617
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 71895364
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
The IUPAC name of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide (CID 9291506) is N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide is CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
The InChIKey is KBCJVKWFHAIYHN-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H31N3O2S/c1-2-26-13-15-27(16-14-26)20-11-9-19(10-12-20)25-24(28)22-7-3-4-8-23(22)30-18-21-6-5-17-29-21/h3-4,7-12,21H,2,5-6,13-18H2,1H3,(H,25,28)/p+1/t21-/m1/s1.
What are the key properties of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide has a molecular weight of 426.61 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide is sourced from PubChem (CID 9291506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).