methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate

C16H20N2O2S — CID 106363178

IUPACmethyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate
SMILESCOC(=O)C(NC1=NC2CCCC2CS1)c1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-20-15(19)14(11-6-3-2-4-7-11)18-16-17-13-9-5-8-12(13)10-21-16/h2-4,6-7,12-14H,5,8-10H2,1H3,(H,17,18)
InChIKeyRYFJHVOSWCSRPE-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.76
Rot. Bonds3

About methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate

methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate (PubChem CID 106363178) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate
PubChem CID106363178
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Namemethyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate
SMILESCOC(=O)C(NC1=NC2CCCC2CS1)c1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-20-15(19)14(11-6-3-2-4-7-11)18-16-17-13-9-5-8-12(13)10-21-16/h2-4,6-7,12-14H,5,8-10H2,1H3,(H,17,18)
InChIKeyRYFJHVOSWCSRPE-UHFFFAOYSA-N
XLogP2.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate?
The IUPAC name of methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate (CID 106363178) is methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate?
The canonical SMILES for methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate is COC(=O)C(NC1=NC2CCCC2CS1)c1ccccc1.
What is the InChIKey of methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate?
The InChIKey is RYFJHVOSWCSRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-20-15(19)14(11-6-3-2-4-7-11)18-16-17-13-9-5-8-12(13)10-21-16/h2-4,6-7,12-14H,5,8-10H2,1H3,(H,17,18).
What are the key properties of methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate?
methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate has a molecular weight of 304.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate is sourced from PubChem (CID 106363178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).