2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide

C28H29BrN2O3S — CID 126270629

IUPAC2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H29BrN2O3S/c1-33-26-18-22(7-12-25(26)34-19-27(32)30-24-10-8-23(29)9-11-24)28(35)31-15-13-21(14-16-31)17-20-5-3-2-4-6-20/h2-12,18,21H,13-17,19H2,1H3,(H,30,32)
InChIKeyFWDZYEDJLGJTHW-UHFFFAOYSA-N
MW553.52 g/mol
LogP6.11
Rot. Bonds8

About 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide

2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide (PubChem CID 126270629) has the molecular formula C28H29BrN2O3S and a molecular weight of 553.52 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
PubChem CID126270629
Molecular FormulaC28H29BrN2O3S
Molecular Weight553.52 g/mol
Exact Mass552.11
IUPAC Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H29BrN2O3S/c1-33-26-18-22(7-12-25(26)34-19-27(32)30-24-10-8-23(29)9-11-24)28(35)31-15-13-21(14-16-31)17-20-5-3-2-4-6-20/h2-12,18,21H,13-17,19H2,1H3,(H,30,32)
InChIKeyFWDZYEDJLGJTHW-UHFFFAOYSA-N
XLogP6.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 56.11
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

2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
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-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126268953
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126278506
phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2369072
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126264063
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide (CID 126270629) is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide is COc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide?
The InChIKey is FWDZYEDJLGJTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O3S/c1-33-26-18-22(7-12-25(26)34-19-27(32)30-24-10-8-23(29)9-11-24)28(35)31-15-13-21(14-16-31)17-20-5-3-2-4-6-20/h2-12,18,21H,13-17,19H2,1H3,(H,30,32).
What are the key properties of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide?
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide has a molecular weight of 553.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 126270629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).