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

C17H21N5O2S2 — CID 95127235

IUPAC(8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCCSc1ncc([C@H]2CC(=O)NCc3nc(N4CCOCC4)sc32)cn1
InChIInChI=1S/C17H21N5O2S2/c1-2-25-16-19-8-11(9-20-16)12-7-14(23)18-10-13-15(12)26-17(21-13)22-3-5-24-6-4-22/h8-9,12H,2-7,10H2,1H3,(H,18,23)/t12-/m1/s1
InChIKeySYAOEUDENZXDCK-GFCCVEGCSA-N
MW391.52 g/mol
LogP2.03
Rot. Bonds4

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

(8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 95127235) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name(8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID95127235
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC Name(8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCCSc1ncc([C@H]2CC(=O)NCc3nc(N4CCOCC4)sc32)cn1
InChIInChI=1S/C17H21N5O2S2/c1-2-25-16-19-8-11(9-20-16)12-7-14(23)18-10-13-15(12)26-17(21-13)22-3-5-24-6-4-22/h8-9,12H,2-7,10H2,1H3,(H,18,23)/t12-/m1/s1
InChIKeySYAOEUDENZXDCK-GFCCVEGCSA-N
XLogP2.03
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one 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
(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
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
(7R)-7-(4-methylsulfanylphenyl)-2-morpholin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717464
2-morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 45493327
(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
(7S)-7-(3-chlorophenyl)-2-morpholin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717701
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1-(2-morpholin-4-yl-3-pyridinyl)methanamine
CID 26336284
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
7-amino-4-(2-ethylsulfanylpyrimidin-5-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 72849270
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
6,6-dimethyl-2-morpholin-4-yl-7,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 11999034

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 95127235) is (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is CCSc1ncc([C@H]2CC(=O)NCc3nc(N4CCOCC4)sc32)cn1.
What is the InChIKey of (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is SYAOEUDENZXDCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-2-25-16-19-8-11(9-20-16)12-7-14(23)18-10-13-15(12)26-17(21-13)22-3-5-24-6-4-22/h8-9,12H,2-7,10H2,1H3,(H,18,23)/t12-/m1/s1.
What are the key properties of (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
(8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 391.52 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 95127235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).