N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide

C29H32FN3O3S — CID 126279779

IUPACN-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H32FN3O3S/c1-4-35-27-18-22(29(37)33-16-14-32(15-17-33)24-11-9-23(30)10-12-24)8-13-26(27)36-19-28(34)31-25-7-5-6-20(2)21(25)3/h5-13,18H,4,14-17,19H2,1-3H3,(H,31,34)
InChIKeyZMSVCZAARDUXQG-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.36
Rot. Bonds8

About N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide

N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide (PubChem CID 126279779) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
PubChem CID126279779
Molecular FormulaC29H32FN3O3S
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC NameN-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H32FN3O3S/c1-4-35-27-18-22(29(37)33-16-14-32(15-17-33)24-11-9-23(30)10-12-24)8-13-26(27)36-19-28(34)31-25-7-5-6-20(2)21(25)3/h5-13,18H,4,14-17,19H2,1-3H3,(H,31,34)
InChIKeyZMSVCZAARDUXQG-UHFFFAOYSA-N
XLogP5.36
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.36
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-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126264894
N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126274373
N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126273019
2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
CID 126266244
2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126267193
N-(2,3-dimethylphenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 978026
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
N-(2,3-dimethylphenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126245955
N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 1291979
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712231

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide (CID 126279779) is N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide is CCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
The InChIKey is ZMSVCZAARDUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-4-35-27-18-22(29(37)33-16-14-32(15-17-33)24-11-9-23(30)10-12-24)8-13-26(27)36-19-28(34)31-25-7-5-6-20(2)21(25)3/h5-13,18H,4,14-17,19H2,1-3H3,(H,31,34).
What are the key properties of N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide has a molecular weight of 521.66 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide is sourced from PubChem (CID 126279779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).