(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

C21H21N3O2S — CID 95135851

IUPAC(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCN(C)c1nc2c(s1)[C@@H](c1cccc(Oc3ccccc3)c1)CC(=O)NC2
InChIInChI=1S/C21H21N3O2S/c1-24(2)21-23-18-13-22-19(25)12-17(20(18)27-21)14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyWPTKXGAJZWOSHC-QGZVFWFLSA-N
MW379.49 g/mol
LogP4.15
Rot. Bonds4

About (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 95135851) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID95135851
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCN(C)c1nc2c(s1)[C@@H](c1cccc(Oc3ccccc3)c1)CC(=O)NC2
InChIInChI=1S/C21H21N3O2S/c1-24(2)21-23-18-13-22-19(25)12-17(20(18)27-21)14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyWPTKXGAJZWOSHC-QGZVFWFLSA-N
XLogP4.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one with MolForge

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Related Compounds

8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50974585
2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50981721
(8S)-2-(dimethylamino)-8-(8-methyl-2-oxo-1H-quinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123212
(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
4-(3-phenoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 3115454
methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate
CID 95128892
2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one
CID 23176604
(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
(7S)-7-(3-methoxyphenyl)-3-phenyl-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one
CID 51971446
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
(7R)-7-(3-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413809
(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95121810

Frequently Asked Questions

What is the IUPAC name of (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 95135851) is (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is CN(C)c1nc2c(s1)[C@@H](c1cccc(Oc3ccccc3)c1)CC(=O)NC2.
What is the InChIKey of (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is WPTKXGAJZWOSHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-24(2)21-23-18-13-22-19(25)12-17(20(18)27-21)14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-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 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 95135851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).