N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide

C27H31N3O2S — CID 30499440

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O2S/c1-2-32-25-12-14-26(15-13-25)33-21-27(31)28-23-8-10-24(11-9-23)30-18-16-29(17-19-30)20-22-6-4-3-5-7-22/h3-15H,2,16-21H2,1H3,(H,28,31)
InChIKeyMZUQWKWZMMIUKN-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.14
Rot. Bonds9

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide (PubChem CID 30499440) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
PubChem CID30499440
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O2S/c1-2-32-25-12-14-26(15-13-25)33-21-27(31)28-23-8-10-24(11-9-23)30-18-16-29(17-19-30)20-22-6-4-3-5-7-22/h3-15H,2,16-21H2,1H3,(H,28,31)
InChIKeyMZUQWKWZMMIUKN-UHFFFAOYSA-N
XLogP5.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)sulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56556168
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-(1-benzylpyrrolidin-3-yl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 46684567
2-(4-benzylpiperazin-1-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 44902030
N-(4-ethoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 60864053
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 19630614
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 42489168

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide (CID 30499440) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide is CCOc1ccc(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
The InChIKey is MZUQWKWZMMIUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-2-32-25-12-14-26(15-13-25)33-21-27(31)28-23-8-10-24(11-9-23)30-18-16-29(17-19-30)20-22-6-4-3-5-7-22/h3-15H,2,16-21H2,1H3,(H,28,31).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide has a molecular weight of 461.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 30499440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).