N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide

C22H28N4O2S — CID 9215269

IUPACN-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
SMILESCOc1cccc(NC(=S)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C22H28N4O2S/c1-16-6-4-9-20(17(16)2)24-21(27)15-25-10-12-26(13-11-25)22(29)23-18-7-5-8-19(14-18)28-3/h4-9,14H,10-13,15H2,1-3H3,(H,23,29)(H,24,27)
InChIKeySHTZWEJXHFHGAJ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.27
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide (PubChem CID 9215269) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
PubChem CID9215269
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
SMILESCOc1cccc(NC(=S)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C22H28N4O2S/c1-16-6-4-9-20(17(16)2)24-21(27)15-25-10-12-26(13-11-25)22(29)23-18-7-5-8-19(14-18)28-3/h4-9,14H,10-13,15H2,1-3H3,(H,23,29)(H,24,27)
InChIKeySHTZWEJXHFHGAJ-UHFFFAOYSA-N
XLogP3.27
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169
N-(3-methoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9257418
N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9214347
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1-carboxamide;hydrochloride
CID 42928290
N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215225
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
N-(2,3-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 78795520
N-(2,3-dimethylphenyl)-2-[4-(2-phenoxypropanoyl)piperazin-1-yl]acetamide
CID 18116033
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 36875241

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide (CID 9215269) is N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide is COc1cccc(NC(=S)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The InChIKey is SHTZWEJXHFHGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-16-6-4-9-20(17(16)2)24-21(27)15-25-10-12-26(13-11-25)22(29)23-18-7-5-8-19(14-18)28-3/h4-9,14H,10-13,15H2,1-3H3,(H,23,29)(H,24,27).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9215269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).