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

C18H22N4OS — CID 18181304

IUPAC5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
SMILESCC1C(NC(=O)c2ncc(-c3ccc(N)cc3)s2)C2CCN1CC2
InChIInChI=1S/C18H22N4OS/c1-11-16(13-6-8-22(11)9-7-13)21-17(23)18-20-10-15(24-18)12-2-4-14(19)5-3-12/h2-5,10-11,13,16H,6-9,19H2,1H3,(H,21,23)
InChIKeyTVPBJZRALMKTMO-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.60
Rot. Bonds3

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

5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 18181304) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID18181304
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
SMILESCC1C(NC(=O)c2ncc(-c3ccc(N)cc3)s2)C2CCN1CC2
InChIInChI=1S/C18H22N4OS/c1-11-16(13-6-8-22(11)9-7-13)21-17(23)18-20-10-15(24-18)12-2-4-14(19)5-3-12/h2-5,10-11,13,16H,6-9,19H2,1H3,(H,21,23)
InChIKeyTVPBJZRALMKTMO-UHFFFAOYSA-N
XLogP2.60
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide (CID 18181304) is 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide is CC1C(NC(=O)c2ncc(-c3ccc(N)cc3)s2)C2CCN1CC2.
What is the InChIKey of 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is TVPBJZRALMKTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-11-16(13-6-8-22(11)9-7-13)21-17(23)18-20-10-15(24-18)12-2-4-14(19)5-3-12/h2-5,10-11,13,16H,6-9,19H2,1H3,(H,21,23).
What are the key properties of 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 18181304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).