1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one

C24H20N4OS — CID 54323077

IUPAC1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2cc(-c3csc(-c4ccncc4)n3)ccc2N1Cc1ccccn1
InChIInChI=1S/C24H20N4OS/c29-23-6-3-4-19-14-18(21-16-30-24(27-21)17-9-12-25-13-10-17)7-8-22(19)28(23)15-20-5-1-2-11-26-20/h1-2,5,7-14,16H,3-4,6,15H2
InChIKeySSZRWIDFQMGPDA-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.14
Rot. Bonds4

About 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one

1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 54323077) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID54323077
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2cc(-c3csc(-c4ccncc4)n3)ccc2N1Cc1ccccn1
InChIInChI=1S/C24H20N4OS/c29-23-6-3-4-19-14-18(21-16-30-24(27-21)17-9-12-25-13-10-17)7-8-22(19)28(23)15-20-5-1-2-11-26-20/h1-2,5,7-14,16H,3-4,6,15H2
InChIKeySSZRWIDFQMGPDA-UHFFFAOYSA-N
XLogP5.14
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-pyridin-4-yl-1,3-thiazole
CID 31263057
1-benzyl-6-(1,3-thiazol-4-yl)-3,4-dihydroquinolin-2-one
CID 142740751
1-(pyridin-2-ylmethyl)-3H-indol-2-one
CID 90893291
5-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-methyl-3H-indol-2-one
CID 9421508
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 43342832
1-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)-3H-indol-2-one
CID 60528907
1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
CID 9398580
1-ethyl-3,5-dimethyl-N-[4-[2-oxo-1-(pyridin-3-ylmethyl)-3,4-dihydroquinolin-6-yl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 135221817
2-ethyl-4-methyl-N-[4-[2-oxo-1-(pyridazin-3-ylmethyl)-3,4-dihydroquinolin-6-yl]-1,3-thiazol-2-yl]-1,3-oxazole-5-carboxamide
CID 135221871
1-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
CID 17398125
6-[2-(bromomethyl)-1,3-thiazol-4-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116970301
6-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
CID 162146956

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 54323077) is 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one is O=C1CCCc2cc(-c3csc(-c4ccncc4)n3)ccc2N1Cc1ccccn1.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is SSZRWIDFQMGPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c29-23-6-3-4-19-14-18(21-16-30-24(27-21)17-9-12-25-13-10-17)7-8-22(19)28(23)15-20-5-1-2-11-26-20/h1-2,5,7-14,16H,3-4,6,15H2.
What are the key properties of 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one?
1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 412.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-7-(2-pyridin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 54323077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).