N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide

C23H31N3OS — CID 86933446

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)CSc3ccccc3)c(C)c2)CC1
InChIInChI=1S/C23H31N3OS/c1-4-25-12-14-26(15-13-25)20-10-11-22(18(2)16-20)24-23(27)19(3)17-28-21-8-6-5-7-9-21/h5-11,16,19H,4,12-15,17H2,1-3H3,(H,24,27)
InChIKeyCYKBNZWGTBJQMN-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.50
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide (PubChem CID 86933446) 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-methyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide
PubChem CID86933446
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)CSc3ccccc3)c(C)c2)CC1
InChIInChI=1S/C23H31N3OS/c1-4-25-12-14-26(15-13-25)20-10-11-22(18(2)16-20)24-23(27)19(3)17-28-21-8-6-5-7-9-21/h5-11,16,19H,4,12-15,17H2,1-3H3,(H,24,27)
InChIKeyCYKBNZWGTBJQMN-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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

1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56515176
2-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-N-naphthalen-1-ylpropanamide
CID 55572493
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
2-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 78775437
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-phenylmethoxyacetamide
CID 102603576
2-methyl-N-[2-methyl-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylsulfanylpropanamide
CID 86933803
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 48741053
(2R)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylsulfanylpropanamide
CID 42297885
2-(2,6-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 34193676
1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea
CID 55570624
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610358

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide (CID 86933446) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide is CCN1CCN(c2ccc(NC(=O)C(C)CSc3ccccc3)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide?
The InChIKey is CYKBNZWGTBJQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-4-25-12-14-26(15-13-25)20-10-11-22(18(2)16-20)24-23(27)19(3)17-28-21-8-6-5-7-9-21/h5-11,16,19H,4,12-15,17H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide has a molecular weight of 397.59 g/mol, XLogP of 4.50, 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-methyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86933446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).