N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide

C22H29N3OS — CID 14933054

IUPACN-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-18-5-3-6-21(17-18)25-14-12-24(13-15-25)11-4-16-27-22-9-7-20(8-10-22)23-19(2)26/h3,5-10,17H,4,11-16H2,1-2H3,(H,23,26)
InChIKeyZYBJGAPXRADJEH-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.26
Rot. Bonds7

About N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide

N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide (PubChem CID 14933054) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide
PubChem CID14933054
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-18-5-3-6-21(17-18)25-14-12-24(13-15-25)11-4-16-27-22-9-7-20(8-10-22)23-19(2)26/h3,5-10,17H,4,11-16H2,1-2H3,(H,23,26)
InChIKeyZYBJGAPXRADJEH-UHFFFAOYSA-N
XLogP4.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cinanserin
CID 5475158
Cinanserin Hydrochloride
CID 6433141
N-(3-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 788759
2-Benzylsulfanyl-N-m-tolyl-propionamide
CID 2889447
1-(3-(Phenylthio)propyl)-4-m-tolylpiperazine
CID 10245844
N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
1-(4-Phenylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 817623
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methylphenyl)acetamide
CID 2574382
2-(4-methylanilino)-4H-1,4-benzothiazin-3-one
CID 3649400
N-benzyl-2-(3-methylsulfanylanilino)propanamide
CID 4882997
(E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224117

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide (CID 14933054) is N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCCCN2CCN(c3cccc(C)c3)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide?
The InChIKey is ZYBJGAPXRADJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-18-5-3-6-21(17-18)25-14-12-24(13-15-25)11-4-16-27-22-9-7-20(8-10-22)23-19(2)26/h3,5-10,17H,4,11-16H2,1-2H3,(H,23,26).
What are the key properties of N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide?
N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide has a molecular weight of 383.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 14933054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).