2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide

C25H34N4O3S — CID 121321347

IUPAC2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
SMILESCOc1ccc(C(NC(=O)C(C)(C)N2CC3CN32)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34N4O3S/c1-25(2,29-16-19-15-28(19)29)24(31)27-22(17-7-11-20(32-3)12-8-17)23(30)26-18-9-13-21(14-10-18)33(4,5)6/h7-14,19,22H,15-16H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyJQUIMUHQPURCMN-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.24
Rot. Bonds8

About 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide

2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide (PubChem CID 121321347) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
PubChem CID121321347
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
SMILESCOc1ccc(C(NC(=O)C(C)(C)N2CC3CN32)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34N4O3S/c1-25(2,29-16-19-15-28(19)29)24(31)27-22(17-7-11-20(32-3)12-8-17)23(30)26-18-9-13-21(14-10-18)33(4,5)6/h7-14,19,22H,15-16H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyJQUIMUHQPURCMN-UHFFFAOYSA-N
XLogP3.24
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide 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

3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide
CID 129055214
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 129055060
2-(4-methoxyphenyl)-2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055039
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055040
2-(4-methoxyphenyl)-2-[[2-(tetrazol-1-yl)acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129054930
2-[[2-(2-ethylimidazol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055226
N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide
CID 129055149
(2R)-2-amino-N-(4-tert-butylphenyl)-2-(4-methoxyphenyl)acetamide
CID 125499160
2-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-(4-trimethylsilylphenyl)acetamide
CID 154406830
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 129055111
N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide
CID 129055227
2-[amino-[2-(2-oxo-1-pyridinyl)acetyl]amino]-2-(4-methoxyphenyl)-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 121321377

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?
The IUPAC name of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide (CID 121321347) is 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?
The canonical SMILES for 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide is COc1ccc(C(NC(=O)C(C)(C)N2CC3CN32)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?
The InChIKey is JQUIMUHQPURCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-25(2,29-16-19-15-28(19)29)24(31)27-22(17-7-11-20(32-3)12-8-17)23(30)26-18-9-13-21(14-10-18)33(4,5)6/h7-14,19,22H,15-16H2,1-6H3,(H,26,30)(H,27,31).
What are the key properties of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?
2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide has a molecular weight of 470.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 121321347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).