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

C18H22N4OS — CID 18180793

IUPAC2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC1C(NC(=O)c2cnc(-c3ccccc3N)s2)C2CCN1CC2
InChIInChI=1S/C18H22N4OS/c1-11-16(12-6-8-22(11)9-7-12)21-17(23)15-10-20-18(24-15)13-4-2-3-5-14(13)19/h2-5,10-12,16H,6-9,19H2,1H3,(H,21,23)
InChIKeyYDFLLRBQEGPRME-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.60
Rot. Bonds3

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

2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 18180793) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID18180793
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC1C(NC(=O)c2cnc(-c3ccccc3N)s2)C2CCN1CC2
InChIInChI=1S/C18H22N4OS/c1-11-16(12-6-8-22(11)9-7-12)21-17(23)15-10-20-18(24-15)13-4-2-3-5-14(13)19/h2-5,10-12,16H,6-9,19H2,1H3,(H,21,23)
InChIKeyYDFLLRBQEGPRME-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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Related Compounds

2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
CID 18180351
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide
CID 18181608
2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 70163922
5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181304
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
CID 21034438
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
CID 18180659
5-methoxy-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-(11C)carboxamide
CID 10062163
5-[(2-methoxy-1,3-thiazol-5-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180711
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide
CID 70026256
5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
CID 18181888
5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181259
5-(4-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180934

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide (CID 18180793) is 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide is CC1C(NC(=O)c2cnc(-c3ccccc3N)s2)C2CCN1CC2.
What is the InChIKey of 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is YDFLLRBQEGPRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-11-16(12-6-8-22(11)9-7-12)21-17(23)15-10-20-18(24-15)13-4-2-3-5-14(13)19/h2-5,10-12,16H,6-9,19H2,1H3,(H,21,23).
What are the key properties of 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-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 2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18180793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).