N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide

C28H32N4O2S — CID 42311026

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C28H32N4O2S/c1-22-6-5-9-25(18-22)30-28(34)21-35-20-27(33)29-24-10-12-26(13-11-24)32-16-14-31(15-17-32)19-23-7-3-2-4-8-23/h2-13,18H,14-17,19-21H2,1H3,(H,29,33)(H,30,34)
InChIKeyHXECGYXYLJHVJT-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.63
Rot. Bonds9

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 42311026) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID42311026
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C28H32N4O2S/c1-22-6-5-9-25(18-22)30-28(34)21-35-20-27(33)29-24-10-12-26(13-11-24)32-16-14-31(15-17-32)19-23-7-3-2-4-8-23/h2-13,18H,14-17,19-21H2,1H3,(H,29,33)(H,30,34)
InChIKeyHXECGYXYLJHVJT-UHFFFAOYSA-N
XLogP4.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
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-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 6466210
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537706
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 42858886
N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255116
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9146230
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 42315767
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 30499440
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
N-(3-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110649572
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide (CID 42311026) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide is Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is HXECGYXYLJHVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-22-6-5-9-25(18-22)30-28(34)21-35-20-27(33)29-24-10-12-26(13-11-24)32-16-14-31(15-17-32)19-23-7-3-2-4-8-23/h2-13,18H,14-17,19-21H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 488.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 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-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 42311026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).