1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate

C19H23N3O2S — CID 59291378

IUPAC1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
SMILESCc1nc(-c2ccccc2)c(NC(=O)OCC2CN3CCC2CC3)s1
InChIInChI=1S/C19H23N3O2S/c1-13-20-17(15-5-3-2-4-6-15)18(25-13)21-19(23)24-12-16-11-22-9-7-14(16)8-10-22/h2-6,14,16H,7-12H2,1H3,(H,21,23)
InChIKeyDYNMDXMEIVWCPR-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.01
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate

1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate (PubChem CID 59291378) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
PubChem CID59291378
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
SMILESCc1nc(-c2ccccc2)c(NC(=O)OCC2CN3CCC2CC3)s1
InChIInChI=1S/C19H23N3O2S/c1-13-20-17(15-5-3-2-4-6-15)18(25-13)21-19(23)24-12-16-11-22-9-7-14(16)8-10-22/h2-6,14,16H,7-12H2,1H3,(H,21,23)
InChIKeyDYNMDXMEIVWCPR-UHFFFAOYSA-N
XLogP4.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate (CID 59291378) is 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate is Cc1nc(-c2ccccc2)c(NC(=O)OCC2CN3CCC2CC3)s1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate?
The InChIKey is DYNMDXMEIVWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-20-17(15-5-3-2-4-6-15)18(25-13)21-19(23)24-12-16-11-22-9-7-14(16)8-10-22/h2-6,14,16H,7-12H2,1H3,(H,21,23).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate?
1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate has a molecular weight of 357.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 59291378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).