(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

C21H21N3O2S — CID 95132556

IUPAC(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCc1ccc(Oc2ccc([C@@H]3CC(=O)NCc4nc(N)sc43)cc2)cc1C
InChIInChI=1S/C21H21N3O2S/c1-12-3-6-16(9-13(12)2)26-15-7-4-14(5-8-15)17-10-19(25)23-11-18-20(17)27-21(22)24-18/h3-9,17H,10-11H2,1-2H3,(H2,22,24)(H,23,25)/t17-/m0/s1
InChIKeyVTKQWYNKKUDUKR-KRWDZBQOSA-N
MW379.49 g/mol
LogP4.29
Rot. Bonds3

About (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 95132556) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID95132556
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCc1ccc(Oc2ccc([C@@H]3CC(=O)NCc4nc(N)sc43)cc2)cc1C
InChIInChI=1S/C21H21N3O2S/c1-12-3-6-16(9-13(12)2)26-15-7-4-14(5-8-15)17-10-19(25)23-11-18-20(17)27-21(22)24-18/h3-9,17H,10-11H2,1-2H3,(H2,22,24)(H,23,25)/t17-/m0/s1
InChIKeyVTKQWYNKKUDUKR-KRWDZBQOSA-N
XLogP4.29
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-8-[4-(2-imidazol-1-ylethoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50975456
(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95147058
(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95135851
(8S)-2-amino-8-(2-methyl-4-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125982
ethyl 2-[[5-[(8S)-2-amino-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]pyrimidin-2-yl]-methylamino]acetate
CID 95122602
2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50974314
(8R)-2-amino-8-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95133157
2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50981721
(7S)-2-amino-7-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42591026
2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 16764638
6-(5-methoxy-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 114252799
8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50974585

Frequently Asked Questions

What is the IUPAC name of (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 95132556) is (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is Cc1ccc(Oc2ccc([C@@H]3CC(=O)NCc4nc(N)sc43)cc2)cc1C.
What is the InChIKey of (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is VTKQWYNKKUDUKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-12-3-6-16(9-13(12)2)26-15-7-4-14(5-8-15)17-10-19(25)23-11-18-20(17)27-21(22)24-18/h3-9,17H,10-11H2,1-2H3,(H2,22,24)(H,23,25)/t17-/m0/s1.
What are the key properties of (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 379.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 95132556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).