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

C16H20N6O3S — CID 95122602

IUPACethyl 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
SMILESCCOC(=O)CN(C)c1ncc([C@@H]2CC(=O)NCc3nc(N)sc32)cn1
InChIInChI=1S/C16H20N6O3S/c1-3-25-13(24)8-22(2)16-19-5-9(6-20-16)10-4-12(23)18-7-11-14(10)26-15(17)21-11/h5-6,10H,3-4,7-8H2,1-2H3,(H2,17,21)(H,18,23)/t10-/m0/s1
InChIKeyIRCGIHUVLFFWHH-JTQLQIEISA-N
MW376.44 g/mol
LogP0.67
Rot. Bonds5

About 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

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 (PubChem CID 95122602) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID95122602
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Nameethyl 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
SMILESCCOC(=O)CN(C)c1ncc([C@@H]2CC(=O)NCc3nc(N)sc32)cn1
InChIInChI=1S/C16H20N6O3S/c1-3-25-13(24)8-22(2)16-19-5-9(6-20-16)10-4-12(23)18-7-11-14(10)26-15(17)21-11/h5-6,10H,3-4,7-8H2,1-2H3,(H2,17,21)(H,18,23)/t10-/m0/s1
InChIKeyIRCGIHUVLFFWHH-JTQLQIEISA-N
XLogP0.67
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN(C)c1ncc([C@@H]2CC(=O)NCc3nc(N)sc32)cn1.
What is the InChIKey of 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?
The InChIKey is IRCGIHUVLFFWHH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-3-25-13(24)8-22(2)16-19-5-9(6-20-16)10-4-12(23)18-7-11-14(10)26-15(17)21-11/h5-6,10H,3-4,7-8H2,1-2H3,(H2,17,21)(H,18,23)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 376.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95122602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).