(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C23H21N3O3S — CID 135308901

IUPAC(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3sc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C23H21N3O3S/c1-25-16-9-5-6-10-18(16)29-14-17(22(25)27)26-12-11-19-21(23(26)28)24-20(30-19)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyKJZMMAMOGKEOGC-KRWDZBQOSA-N
MW419.51 g/mol
LogP3.16
Rot. Bonds3

About (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135308901) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135308901
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3sc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C23H21N3O3S/c1-25-16-9-5-6-10-18(16)29-14-17(22(25)27)26-12-11-19-21(23(26)28)24-20(30-19)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyKJZMMAMOGKEOGC-KRWDZBQOSA-N
XLogP3.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

(3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309034
(3S)-3-(2-benzyl-3-bromo-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309104
(3S)-3-[2-benzyl-3-(hydroxymethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308916
(3S)-3-(3-acetyl-2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140938981
(3S)-3-(2-benzyl-3-chloro-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309128
5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309000
(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308925
(3S)-5-methyl-3-[2-[(1-methylcyclobutyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308948
(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140939012
(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308885
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
(7S)-7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-7,8-dihydro-[1,3]thiazolo[4,5-h][1,5]benzoxazepin-6-one
CID 166124363

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135308901) is (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N2CCc3sc(Cc4ccccc4)nc3C2=O)COc2ccccc21.
What is the InChIKey of (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is KJZMMAMOGKEOGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-25-16-9-5-6-10-18(16)29-14-17(22(25)27)26-12-11-19-21(23(26)28)24-20(30-19)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 419.51 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135308901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).