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

C23H31N3O4S — CID 90047826

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESCOCCOc1ccc(-c2nc(C(C)(C)NC(=O)OC3CN4CCC3CC4)cs2)cc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,25-22(27)30-19-14-26-10-8-16(19)9-11-26)20-15-31-21(24-20)17-4-6-18(7-5-17)29-13-12-28-3/h4-7,15-16,19H,8-14H2,1-3H3,(H,25,27)
InChIKeyVDXNWOUZJRGJJB-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.89
Rot. Bonds8

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

1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate (PubChem CID 90047826) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
PubChem CID90047826
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESCOCCOc1ccc(-c2nc(C(C)(C)NC(=O)OC3CN4CCC3CC4)cs2)cc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,25-22(27)30-19-14-26-10-8-16(19)9-11-26)20-15-31-21(24-20)17-4-6-18(7-5-17)29-13-12-28-3/h4-7,15-16,19H,8-14H2,1-3H3,(H,25,27)
InChIKeyVDXNWOUZJRGJJB-UHFFFAOYSA-N
XLogP3.89
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate (CID 90047826) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)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-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate is COCCOc1ccc(-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-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The InChIKey is VDXNWOUZJRGJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,25-22(27)30-19-14-26-10-8-16(19)9-11-26)20-15-31-21(24-20)17-4-6-18(7-5-17)29-13-12-28-3/h4-7,15-16,19H,8-14H2,1-3H3,(H,25,27).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate has a molecular weight of 445.59 g/mol, XLogP of 3.89, 8 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-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 90047826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).