(1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone

C21H25N3O5S — CID 171336832

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
SMILESO=C([C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H25N3O5S/c25-21(24-8-10-30(26,27)11-9-24)19-15-7-6-14(12-15)18(19)20-22-17(23-29-20)13-28-16-4-2-1-3-5-16/h1-5,14-15,18-19H,6-13H2/t14-,15+,18+,19+/m1/s1
InChIKeyBBVHGSCGOAZGAH-PDWMJMLSSA-N
MW431.51 g/mol
LogP2.04
Rot. Bonds5

About (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 171336832) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
PubChem CID171336832
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
SMILESO=C([C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H25N3O5S/c25-21(24-8-10-30(26,27)11-9-24)19-15-7-6-14(12-15)18(19)20-22-17(23-29-20)13-28-16-4-2-1-3-5-16/h1-5,14-15,18-19H,6-13H2/t14-,15+,18+,19+/m1/s1
InChIKeyBBVHGSCGOAZGAH-PDWMJMLSSA-N
XLogP2.04
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone (CID 171336832) is (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone is O=C([C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is BBVHGSCGOAZGAH-PDWMJMLSSA-N. The full InChI is InChI=1S/C21H25N3O5S/c25-21(24-8-10-30(26,27)11-9-24)19-15-7-6-14(12-15)18(19)20-22-17(23-29-20)13-28-16-4-2-1-3-5-16/h1-5,14-15,18-19H,6-13H2/t14-,15+,18+,19+/m1/s1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 431.51 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 171336832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).