2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde

C20H18FN3OS — CID 174523990

IUPAC2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESNCc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CCCC4C=O)s2)c1
InChIInChI=1S/C20H18FN3OS/c21-15-7-12(9-22)6-14(8-15)19-10-23-20(26-19)18-5-4-16-13(11-25)2-1-3-17(16)24-18/h4-8,10-11,13H,1-3,9,22H2
InChIKeyOFSFCLZQXPZLEG-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.09
Rot. Bonds4

About 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde

2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (PubChem CID 174523990) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
PubChem CID174523990
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESNCc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CCCC4C=O)s2)c1
InChIInChI=1S/C20H18FN3OS/c21-15-7-12(9-22)6-14(8-15)19-10-23-20(26-19)18-5-4-16-13(11-25)2-1-3-17(16)24-18/h4-8,10-11,13H,1-3,9,22H2
InChIKeyOFSFCLZQXPZLEG-UHFFFAOYSA-N
XLogP4.09
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.09
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-fluorophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11151481
2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11177087
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-4-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11292543
2-[5-(3-Fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11394476
2-(2,6-Difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164598
2-(2,4-Difluorophenyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164671
2-(2,6-Difluorophenyl)-1-[13-(2-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164695
2-(2,6-Difluorophenyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164740
2-(2,6-Difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164899
2-[5-(3-fluoro-2-piperidin-3-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 91508830
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 140778953

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The IUPAC name of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (CID 174523990) is 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.
What is the SMILES notation for 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The canonical SMILES for 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is NCc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CCCC4C=O)s2)c1.
What is the InChIKey of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The InChIKey is OFSFCLZQXPZLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/c21-15-7-12(9-22)6-14(8-15)19-10-23-20(26-19)18-5-4-16-13(11-25)2-1-3-17(16)24-18/h4-8,10-11,13H,1-3,9,22H2.
What are the key properties of 2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde has a molecular weight of 367.45 g/mol, XLogP of 4.09, 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]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is sourced from PubChem (CID 174523990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).