4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline

C17H21N3S — CID 115998354

IUPAC4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline
SMILESCN1C2CCC1CC(c1nc(-c3ccc(N)cc3)cs1)C2
InChIInChI=1S/C17H21N3S/c1-20-14-6-7-15(20)9-12(8-14)17-19-16(10-21-17)11-2-4-13(18)5-3-11/h2-5,10,12,14-15H,6-9,18H2,1H3
InChIKeyLXWKQIHPDRWESB-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.73
Rot. Bonds2

About 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline

4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline (PubChem CID 115998354) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline
PubChem CID115998354
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline
SMILESCN1C2CCC1CC(c1nc(-c3ccc(N)cc3)cs1)C2
InChIInChI=1S/C17H21N3S/c1-20-14-6-7-15(20)9-12(8-14)17-19-16(10-21-17)11-2-4-13(18)5-3-11/h2-5,10,12,14-15H,6-9,18H2,1H3
InChIKeyLXWKQIHPDRWESB-UHFFFAOYSA-N
XLogP3.73
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-ol
CID 130501372
4-[2-(oxolan-3-yl)-1,3-thiazol-4-yl]aniline
CID 65329058
4-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;hydrochloride
CID 71319325
4-(4-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;hydrochloride
CID 71319327
3-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutan-1-amine
CID 116965519
4-(4-bromophenyl)-2-(4-propan-2-ylcyclohexyl)-1,3-thiazole
CID 79832012
4-[2-(4-propan-2-ylmorpholin-2-yl)-1,3-thiazol-4-yl]aniline
CID 79665221
2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 166305504
4-(4-methylphenyl)-2-pyrrolidin-3-yl-1,3-thiazole
CID 116965359
4-[2-(3-ethylcyclopentyl)-1,3-thiazol-4-yl]benzonitrile
CID 65404104
4-(4-chlorophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole
CID 7368784
cis-(1S,3R)-3-(4-phenyl-1,3-thiazol-2-yl)cyclopentan-1-amine;trans-(1S,3S)-3-(4-phenyl-1,3-thiazol-2-yl)cyclopentan-1-amine
CID 160876170

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline?
The IUPAC name of 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline (CID 115998354) is 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline is CN1C2CCC1CC(c1nc(-c3ccc(N)cc3)cs1)C2.
What is the InChIKey of 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline?
The InChIKey is LXWKQIHPDRWESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-20-14-6-7-15(20)9-12(8-14)17-19-16(10-21-17)11-2-4-13(18)5-3-11/h2-5,10,12,14-15H,6-9,18H2,1H3.
What are the key properties of 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline?
4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline has a molecular weight of 299.44 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 115998354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).