methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate

C19H21N3O4S — CID 95128892

IUPACmethyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2CC(=O)NCc3nc(N4CCOCC4)sc32)c1
InChIInChI=1S/C19H21N3O4S/c1-25-18(24)13-4-2-3-12(9-13)14-10-16(23)20-11-15-17(14)27-19(21-15)22-5-7-26-8-6-22/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyYAVGSYNIGSOPPD-CQSZACIVSA-N
MW387.46 g/mol
LogP1.92
Rot. Bonds3

About methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate

methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate (PubChem CID 95128892) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate
PubChem CID95128892
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2CC(=O)NCc3nc(N4CCOCC4)sc32)c1
InChIInChI=1S/C19H21N3O4S/c1-25-18(24)13-4-2-3-12(9-13)14-10-16(23)20-11-15-17(14)27-19(21-15)22-5-7-26-8-6-22/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyYAVGSYNIGSOPPD-CQSZACIVSA-N
XLogP1.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate with MolForge

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Related Compounds

(8R)-8-[2-(methoxymethyl)pyrimidin-5-yl]-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125658
(7S)-7-(3-chlorophenyl)-2-morpholin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717701
(8S)-8-(2-ethyl-1,2,4-triazol-3-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95135454
2-morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 45493327
8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50967171
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95148488
(7R)-7-(4-methylsulfanylphenyl)-2-morpholin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717464
(7R)-7-(3-hydroxyphenyl)-2-piperidin-1-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717907
7-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-morpholin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 45492136
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
3-(3-fluorophenyl)-4-(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
CID 154568818

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate?
The IUPAC name of 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) is methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate.
What is the SMILES notation for methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate?
The canonical SMILES for methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate is COC(=O)c1cccc([C@H]2CC(=O)NCc3nc(N4CCOCC4)sc32)c1.
What is the InChIKey of methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate?
The InChIKey is YAVGSYNIGSOPPD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-25-18(24)13-4-2-3-12(9-13)14-10-16(23)20-11-15-17(14)27-19(21-15)22-5-7-26-8-6-22/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,23)/t14-/m1/s1.
What are the key properties of methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate?
methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate has a molecular weight of 387.46 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate is sourced from PubChem (CID 95128892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).