N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide

C21H28N4O3S2 — CID 69424579

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1ccsc1
InChIInChI=1S/C21H28N4O3S2/c1-25(13-8-17-4-6-18(7-5-17)21-23-11-12-24-21)20(26)3-2-10-22-16-30(27,28)19-9-14-29-15-19/h4-7,9,14-15,22H,2-3,8,10-13,16H2,1H3,(H,23,24)
InChIKeyWAGCQBOKEHKNEI-UHFFFAOYSA-N
MW448.61 g/mol
LogP1.90
Rot. Bonds11

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide (PubChem CID 69424579) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide
PubChem CID69424579
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1ccsc1
InChIInChI=1S/C21H28N4O3S2/c1-25(13-8-17-4-6-18(7-5-17)21-23-11-12-24-21)20(26)3-2-10-22-16-30(27,28)19-9-14-29-15-19/h4-7,9,14-15,22H,2-3,8,10-13,16H2,1H3,(H,23,24)
InChIKeyWAGCQBOKEHKNEI-UHFFFAOYSA-N
XLogP1.90
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide (CID 69424579) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1ccsc1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide?
The InChIKey is WAGCQBOKEHKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-25(13-8-17-4-6-18(7-5-17)21-23-11-12-24-21)20(26)3-2-10-22-16-30(27,28)19-9-14-29-15-19/h4-7,9,14-15,22H,2-3,8,10-13,16H2,1H3,(H,23,24).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide has a molecular weight of 448.61 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide is sourced from PubChem (CID 69424579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).