N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide

C23H31N3OS — CID 24571057

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSCc3ccc(C)cc3)c(C)c2)CC1
InChIInChI=1S/C23H31N3OS/c1-4-25-11-13-26(14-12-25)21-9-10-22(19(3)15-21)24-23(27)17-28-16-20-7-5-18(2)6-8-20/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,27)
InChIKeyDXIKNCMDEPOHPH-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.32
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 24571057) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID24571057
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSCc3ccc(C)cc3)c(C)c2)CC1
InChIInChI=1S/C23H31N3OS/c1-4-25-11-13-26(14-12-25)21-9-10-22(19(3)15-21)24-23(27)17-28-16-20-7-5-18(2)6-8-20/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,27)
InChIKeyDXIKNCMDEPOHPH-UHFFFAOYSA-N
XLogP4.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 37252743
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-fluorophenyl)propanamide
CID 36565619
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
3-acetamido-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-methylphenyl)propanamide
CID 134049407
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 36565579
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(3-fluorophenyl)acetamide
CID 24571040
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868578
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-phenylmethoxyacetamide
CID 102603576
2-(2,6-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 34193676
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 24571057) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide is CCN1CCN(c2ccc(NC(=O)CSCc3ccc(C)cc3)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is DXIKNCMDEPOHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-4-25-11-13-26(14-12-25)21-9-10-22(19(3)15-21)24-23(27)17-28-16-20-7-5-18(2)6-8-20/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 397.59 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 24571057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).