N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide

C21H25N3O2S — CID 126245971

IUPACN-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O2S/c1-16-4-3-5-18(14-16)22-20(25)15-26-19-8-6-17(7-9-19)21(27)24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyQHPXBASCVAWAGW-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.94
Rot. Bonds5

About N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide

N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126245971) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
PubChem CID126245971
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O2S/c1-16-4-3-5-18(14-16)22-20(25)15-26-19-8-6-17(7-9-19)21(27)24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyQHPXBASCVAWAGW-UHFFFAOYSA-N
XLogP2.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
N-(2,5-dimethylpyrrol-1-yl)-4-[2-(3-methylanilino)-2-oxoethoxy]benzamide
CID 9252560
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2-[4-(hydroxymethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 28561560
3-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164547
N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 26157869
2-[4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126267882
2-[4-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 63364236
N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126227959
N,4-dimethyl-N-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]benzamide
CID 23905666
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide (CID 126245971) is N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide is Cc1cccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is QHPXBASCVAWAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16-4-3-5-18(14-16)22-20(25)15-26-19-8-6-17(7-9-19)21(27)24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H,22,25).
What are the key properties of N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 383.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126245971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).