N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide

C19H27N3O2S — CID 55922942

IUPACN-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
SMILESCc1ccc(SCCN2CCN(C(=O)C(=O)NC3CC3)CC2)cc1C
InChIInChI=1S/C19H27N3O2S/c1-14-3-6-17(13-15(14)2)25-12-11-21-7-9-22(10-8-21)19(24)18(23)20-16-4-5-16/h3,6,13,16H,4-5,7-12H2,1-2H3,(H,20,23)
InChIKeyNIRYMGUFNDKDDL-UHFFFAOYSA-N
MW361.51 g/mol
LogP1.82
Rot. Bonds5

About N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide

N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide (PubChem CID 55922942) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
PubChem CID55922942
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
SMILESCc1ccc(SCCN2CCN(C(=O)C(=O)NC3CC3)CC2)cc1C
InChIInChI=1S/C19H27N3O2S/c1-14-3-6-17(13-15(14)2)25-12-11-21-7-9-22(10-8-21)19(24)18(23)20-16-4-5-16/h3,6,13,16H,4-5,7-12H2,1-2H3,(H,20,23)
InChIKeyNIRYMGUFNDKDDL-UHFFFAOYSA-N
XLogP1.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
CID 75386139
1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907692
N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119477664
2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55922157
3-(3,4-dimethylphenyl)sulfanyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389031
N-cyclopropyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-2-oxoacetamide
CID 49230244
3-(3,4-dimethylphenyl)sulfanyl-N-(6-oxopiperidin-3-yl)propanamide
CID 62490585
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64805977
(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 97006233
N-cyclopropyl-2-[4-[(2R)-2-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxoacetamide
CID 99857032
N-cyclopropyl-2-(3,4-dimethylphenyl)-2-oxoacetamide
CID 82113873

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide (CID 55922942) is N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide is Cc1ccc(SCCN2CCN(C(=O)C(=O)NC3CC3)CC2)cc1C.
What is the InChIKey of N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide?
The InChIKey is NIRYMGUFNDKDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-14-3-6-17(13-15(14)2)25-12-11-21-7-9-22(10-8-21)19(24)18(23)20-16-4-5-16/h3,6,13,16H,4-5,7-12H2,1-2H3,(H,20,23).
What are the key properties of N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide?
N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide has a molecular weight of 361.51 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 55922942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).