N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide

C23H28BrN3O3S — CID 126264063

IUPACN-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(CC)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H28BrN3O3S/c1-3-26-11-13-27(14-12-26)23(31)17-5-10-20(21(15-17)29-4-2)30-16-22(28)25-19-8-6-18(24)7-9-19/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,25,28)
InChIKeyUDFNIESCVPXMHI-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.18
Rot. Bonds8

About N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide

N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126264063) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
PubChem CID126264063
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC NameN-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(CC)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H28BrN3O3S/c1-3-26-11-13-27(14-12-26)23(31)17-5-10-20(21(15-17)29-4-2)30-16-22(28)25-19-8-6-18(24)7-9-19/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,25,28)
InChIKeyUDFNIESCVPXMHI-UHFFFAOYSA-N
XLogP4.18
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.18
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

N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 1291979
3,4-diethoxy-N-[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-2-oxoethyl]benzamide
CID 154860239
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 126270629
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698
2-[4-(4-ethylpiperazine-1-carbothioyl)-2-methoxyphenoxy]acetamide
CID 2987165
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16624472
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16625247
2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 4308481
2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126251330

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide (CID 126264063) is N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide is CCOc1cc(C(=S)N2CCN(CC)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is UDFNIESCVPXMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c1-3-26-11-13-27(14-12-26)23(31)17-5-10-20(21(15-17)29-4-2)30-16-22(28)25-19-8-6-18(24)7-9-19/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,25,28).
What are the key properties of N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 506.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126264063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).