1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate

C24H33N3O4S — CID 134229362

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESCOCCCOc1ccc(-c2nc(C(C)(C)NC(=O)OC3CN4CCC3CC4)cs2)cc1
InChIInChI=1S/C24H33N3O4S/c1-24(2,26-23(28)31-20-15-27-11-9-17(20)10-12-27)21-16-32-22(25-21)18-5-7-19(8-6-18)30-14-4-13-29-3/h5-8,16-17,20H,4,9-15H2,1-3H3,(H,26,28)
InChIKeyAXGPJJZXAGTNAK-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.28
Rot. Bonds9

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate (PubChem CID 134229362) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
PubChem CID134229362
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESCOCCCOc1ccc(-c2nc(C(C)(C)NC(=O)OC3CN4CCC3CC4)cs2)cc1
InChIInChI=1S/C24H33N3O4S/c1-24(2,26-23(28)31-20-15-27-11-9-17(20)10-12-27)21-16-32-22(25-21)18-5-7-19(8-6-18)30-14-4-13-29-3/h5-8,16-17,20H,4,9-15H2,1-3H3,(H,26,28)
InChIKeyAXGPJJZXAGTNAK-UHFFFAOYSA-N
XLogP4.28
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate 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 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate (CID 134229362) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate is COCCCOc1ccc(-c2nc(C(C)(C)NC(=O)OC3CN4CCC3CC4)cs2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The InChIKey is AXGPJJZXAGTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-24(2,26-23(28)31-20-15-27-11-9-17(20)10-12-27)21-16-32-22(25-21)18-5-7-19(8-6-18)30-14-4-13-29-3/h5-8,16-17,20H,4,9-15H2,1-3H3,(H,26,28).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate has a molecular weight of 459.61 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(3-methoxypropoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 134229362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).