2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide

C29H33N3O3S — CID 126263965

IUPAC2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
SMILESCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C29H33N3O3S/c1-21-15-22(2)17-25(16-21)30-28(33)20-35-26-10-9-24(18-27(26)34-3)29(36)32-13-11-31(12-14-32)19-23-7-5-4-6-8-23/h4-10,15-18H,11-14,19-20H2,1-3H3,(H,30,33)
InChIKeyQGOVPUKXPMMUQP-UHFFFAOYSA-N
MW503.67 g/mol
LogP4.82
Rot. Bonds8

About 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide

2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126263965) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
PubChem CID126263965
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
SMILESCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C29H33N3O3S/c1-21-15-22(2)17-25(16-21)30-28(33)20-35-26-10-9-24(18-27(26)34-3)29(36)32-13-11-31(12-14-32)19-23-7-5-4-6-8-23/h4-10,15-18H,11-14,19-20H2,1-3H3,(H,30,33)
InChIKeyQGOVPUKXPMMUQP-UHFFFAOYSA-N
XLogP4.82
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126256819
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 126270629
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
N-(1-benzylpiperidin-4-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 29291844
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126276244
N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 126273947

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide (CID 126263965) is 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide is COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is QGOVPUKXPMMUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-21-15-22(2)17-25(16-21)30-28(33)20-35-26-10-9-24(18-27(26)34-3)29(36)32-13-11-31(12-14-32)19-23-7-5-4-6-8-23/h4-10,15-18H,11-14,19-20H2,1-3H3,(H,30,33).
What are the key properties of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 503.67 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126263965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).