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

C23H28BrN3O3S — CID 1291979

IUPACN-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C23H28BrN3O3S/c1-4-29-21-14-17(23(31)27-11-9-26(3)10-12-27)5-8-20(21)30-15-22(28)25-18-6-7-19(24)16(2)13-18/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,25,28)
InChIKeyNAYXBGSHJRQAAX-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.10
Rot. Bonds7

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

N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide (PubChem CID 1291979) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
PubChem CID1291979
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C23H28BrN3O3S/c1-4-29-21-14-17(23(31)27-11-9-26(3)10-12-27)5-8-20(21)30-15-22(28)25-18-6-7-19(24)16(2)13-18/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,25,28)
InChIKeyNAYXBGSHJRQAAX-UHFFFAOYSA-N
XLogP4.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.10
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-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126264063
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126251330
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126245971
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
CID 126158206
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126276244
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126170370
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032
N-(4-bromo-3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1325958
N-(4-bromo-3-methylphenyl)-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7959173

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide (CID 1291979) is N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide is CCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is NAYXBGSHJRQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c1-4-29-21-14-17(23(31)27-11-9-26(3)10-12-27)5-8-20(21)30-15-22(28)25-18-6-7-19(24)16(2)13-18/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,25,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide?
N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 506.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 1291979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).