2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide

C19H30N3O2S+ — CID 8787586

IUPAC2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide
SMILESCCCNC(=O)C[NH+]1CCN(C(=O)CSc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H29N3O2S/c1-4-7-20-18(23)13-21-8-10-22(11-9-21)19(24)14-25-17-6-5-15(2)16(3)12-17/h5-6,12H,4,7-11,13-14H2,1-3H3,(H,20,23)/p+1
InChIKeyJBZKTIHCMRLZIG-UHFFFAOYSA-O
MW364.54 g/mol
LogP0.65
Rot. Bonds7

About 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide

2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide (PubChem CID 8787586) has the molecular formula C19H30N3O2S+ and a molecular weight of 364.54 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide
PubChem CID8787586
Molecular FormulaC19H30N3O2S+
Molecular Weight364.54 g/mol
Exact Mass364.21
IUPAC Name2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide
SMILESCCCNC(=O)C[NH+]1CCN(C(=O)CSc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H29N3O2S/c1-4-7-20-18(23)13-21-8-10-22(11-9-21)19(24)14-25-17-6-5-15(2)16(3)12-17/h5-6,12H,4,7-11,13-14H2,1-3H3,(H,20,23)/p+1
InChIKeyJBZKTIHCMRLZIG-UHFFFAOYSA-O
XLogP0.65
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8787483
N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide
CID 8621562
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641033
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641040
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 9137244
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373
2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 86924832
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865450
[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865460
2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254790
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide (CID 8787586) is 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide is CCCNC(=O)C[NH+]1CCN(C(=O)CSc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide?
The InChIKey is JBZKTIHCMRLZIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O2S/c1-4-7-20-18(23)13-21-8-10-22(11-9-21)19(24)14-25-17-6-5-15(2)16(3)12-17/h5-6,12H,4,7-11,13-14H2,1-3H3,(H,20,23)/p+1.
What are the key properties of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide?
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide has a molecular weight of 364.54 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide is sourced from PubChem (CID 8787586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).