N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide

C17H18ClN3OS — CID 70025854

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClN3OS/c18-13-3-1-12(2-4-13)15-9-19-17(23-15)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10H2,(H,20,22)/t14-/m0/s1
InChIKeyAXPXSLKERPWRBR-AWEZNQCLSA-N
MW347.87 g/mol
LogP3.29
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide (PubChem CID 70025854) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
PubChem CID70025854
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClN3OS/c18-13-3-1-12(2-4-13)15-9-19-17(23-15)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10H2,(H,20,22)/t14-/m0/s1
InChIKeyAXPXSLKERPWRBR-AWEZNQCLSA-N
XLogP3.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide (CID 70025854) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1ncc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is AXPXSLKERPWRBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c18-13-3-1-12(2-4-13)15-9-19-17(23-15)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10H2,(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 347.87 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 70025854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).