[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone

C23H30N2O3S — CID 58589073

IUPAC[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone
SMILESCOCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccsc2)c(C)c1C
InChIInChI=1S/C23H30N2O3S/c1-15-16(2)22(28-9-8-27-4)6-5-21(15)17(3)24-12-20-11-19(24)13-25(20)23(26)18-7-10-29-14-18/h5-7,10,14,17,19-20H,8-9,11-13H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyUJDZOJRTTQVQPQ-DFQSSKMNSA-N
MW414.57 g/mol
LogP4.05
Rot. Bonds7

About [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone

[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone (PubChem CID 58589073) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone
PubChem CID58589073
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone
SMILESCOCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccsc2)c(C)c1C
InChIInChI=1S/C23H30N2O3S/c1-15-16(2)22(28-9-8-27-4)6-5-21(15)17(3)24-12-20-11-19(24)13-25(20)23(26)18-7-10-29-14-18/h5-7,10,14,17,19-20H,8-9,11-13H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyUJDZOJRTTQVQPQ-DFQSSKMNSA-N
XLogP4.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone 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 [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone (CID 58589073) is [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone is COCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccsc2)c(C)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone?
The InChIKey is UJDZOJRTTQVQPQ-DFQSSKMNSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-15-16(2)22(28-9-8-27-4)6-5-21(15)17(3)24-12-20-11-19(24)13-25(20)23(26)18-7-10-29-14-18/h5-7,10,14,17,19-20H,8-9,11-13H2,1-4H3/t17-,19+,20+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone?
[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone has a molecular weight of 414.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 58589073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).