2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde

C22H22FN3OS — CID 174510066

IUPAC2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)Cc2nc(-c3ncc(-c4cc(F)cc(CN)c4)s3)ccc2C(C=O)C1
InChIInChI=1S/C22H22FN3OS/c1-22(2)8-15(12-27)17-3-4-18(26-19(17)9-22)21-25-11-20(28-21)14-5-13(10-24)6-16(23)7-14/h3-7,11-12,15H,8-10,24H2,1-2H3
InChIKeyABTQQVGFMKKLIF-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.72
Rot. Bonds4

About 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde

2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 174510066) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID174510066
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)Cc2nc(-c3ncc(-c4cc(F)cc(CN)c4)s3)ccc2C(C=O)C1
InChIInChI=1S/C22H22FN3OS/c1-22(2)8-15(12-27)17-3-4-18(26-19(17)9-22)21-25-11-20(28-21)14-5-13(10-24)6-16(23)7-14/h3-7,11-12,15H,8-10,24H2,1-2H3
InChIKeyABTQQVGFMKKLIF-UHFFFAOYSA-N
XLogP4.72
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166285
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166286
2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11244649
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11316345
3-[2-(7,7-Dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile
CID 11337883
2-[5-(3-Fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11394476
2-[5-(3-Fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11416866
2-[5-(3-Fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11646036
(4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one
CID 71067237
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 140778953
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide
CID 140778974
5-(3-Fluoro-5-methylphenyl)-2-(5,6,7,8-tetrahydroquinolin-2-yl)-1,3-thiazole
CID 141121647

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The IUPAC name of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (CID 174510066) is 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.
What is the SMILES notation for 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The canonical SMILES for 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is CC1(C)Cc2nc(-c3ncc(-c4cc(F)cc(CN)c4)s3)ccc2C(C=O)C1.
What is the InChIKey of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The InChIKey is ABTQQVGFMKKLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-22(2)8-15(12-27)17-3-4-18(26-19(17)9-22)21-25-11-20(28-21)14-5-13(10-24)6-16(23)7-14/h3-7,11-12,15H,8-10,24H2,1-2H3.
What are the key properties of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 395.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 174510066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).