N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C23H36N4O4S — CID 55428907

IUPACN-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)C(CCSC)NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C23H36N4O4S/c1-18-6-4-7-19(16-18)22(29)25-20(8-15-32-3)23(30)27-12-10-26(11-13-27)17-21(28)24-9-5-14-31-2/h4,6-7,16,20H,5,8-15,17H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyUYRLLOQWYPSOHT-UHFFFAOYSA-N
MW464.63 g/mol
LogP1.14
Rot. Bonds12

About N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55428907) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55428907
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC NameN-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)C(CCSC)NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C23H36N4O4S/c1-18-6-4-7-19(16-18)22(29)25-20(8-15-32-3)23(30)27-12-10-26(11-13-27)17-21(28)24-9-5-14-31-2/h4,6-7,16,20H,5,8-15,17H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyUYRLLOQWYPSOHT-UHFFFAOYSA-N
XLogP1.14
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55746092
N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55341849
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457
3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide
CID 55451749
N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55992110
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55617978
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 120808674
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55427114
N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55447119

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55428907) is N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is COCCCNC(=O)CN1CCN(C(=O)C(CCSC)NC(=O)c2cccc(C)c2)CC1.
What is the InChIKey of N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is UYRLLOQWYPSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-18-6-4-7-19(16-18)22(29)25-20(8-15-32-3)23(30)27-12-10-26(11-13-27)17-21(28)24-9-5-14-31-2/h4,6-7,16,20H,5,8-15,17H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 464.63 g/mol, XLogP of 1.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55428907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).