[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C20H29N3O7S — CID 46950437

IUPAC[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCOc1ccc([C@@H]2C[C@H](C(=O)N3CCC4(CC3)OCCO4)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C20H29N3O7S/c1-22-16(19(24)23-8-6-20(7-9-23)29-10-11-30-20)13-15(21-31(22,25)26)14-4-5-17(27-2)18(12-14)28-3/h4-5,12,15-16,21H,6-11,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyRGXLXDUYBPGBJB-JKSUJKDBSA-N
MW455.53 g/mol
LogP0.65
Rot. Bonds4

About [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 46950437) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID46950437
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCOc1ccc([C@@H]2C[C@H](C(=O)N3CCC4(CC3)OCCO4)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C20H29N3O7S/c1-22-16(19(24)23-8-6-20(7-9-23)29-10-11-30-20)13-15(21-31(22,25)26)14-4-5-17(27-2)18(12-14)28-3/h4-5,12,15-16,21H,6-11,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyRGXLXDUYBPGBJB-JKSUJKDBSA-N
XLogP0.65
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 46950437) is [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is COc1ccc([C@@H]2C[C@H](C(=O)N3CCC4(CC3)OCCO4)N(C)S(=O)(=O)N2)cc1OC.
What is the InChIKey of [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is RGXLXDUYBPGBJB-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-22-16(19(24)23-8-6-20(7-9-23)29-10-11-30-20)13-15(21-31(22,25)26)14-4-5-17(27-2)18(12-14)28-3/h4-5,12,15-16,21H,6-11,13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 455.53 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 46950437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).