(3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

C20H27NO2S2 — CID 101425410

IUPAC(3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC1(CC[C@H]2CCC(=O)N3[C@@H]2OC[C@H]3c2ccccc2)SCCCS1
InChIInChI=1S/C20H27NO2S2/c1-20(24-12-5-13-25-20)11-10-16-8-9-18(22)21-17(14-23-19(16)21)15-6-3-2-4-7-15/h2-4,6-7,16-17,19H,5,8-14H2,1H3/t16-,17+,19-/m1/s1
InChIKeyMPRMRTSYDWGRAS-ZIFCJYIRSA-N
MW377.58 g/mol
LogP4.69
Rot. Bonds4

About (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 101425410) has the molecular formula C20H27NO2S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID101425410
Molecular FormulaC20H27NO2S2
Molecular Weight377.58 g/mol
Exact Mass377.15
IUPAC Name(3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC1(CC[C@H]2CCC(=O)N3[C@@H]2OC[C@H]3c2ccccc2)SCCCS1
InChIInChI=1S/C20H27NO2S2/c1-20(24-12-5-13-25-20)11-10-16-8-9-18(22)21-17(14-23-19(16)21)15-6-3-2-4-7-15/h2-4,6-7,16-17,19H,5,8-14H2,1H3/t16-,17+,19-/m1/s1
InChIKeyMPRMRTSYDWGRAS-ZIFCJYIRSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Related Compounds

(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
3-Phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 72960908
(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10632559
(3R,8R,8aS)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10944698
(3R,8S,8aR)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11096869
ethyl 2-[(3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]-1,3-dithiolane-2-carboxylate
CID 11270132
(3R,7R,8S,8aR)-8-ethyl-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11293580
(3R,7R,8aR)-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11384358
(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11435899
(3R,7S,8aR)-3-phenyl-7-(2-phenyl-1,3-dithian-2-yl)-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11441290
(3R,6S,8aR)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522402
(3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11601337

Frequently Asked Questions

What is the IUPAC name of (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 101425410) is (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is CC1(CC[C@H]2CCC(=O)N3[C@@H]2OC[C@H]3c2ccccc2)SCCCS1.
What is the InChIKey of (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is MPRMRTSYDWGRAS-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H27NO2S2/c1-20(24-12-5-13-25-20)11-10-16-8-9-18(22)21-17(14-23-19(16)21)15-6-3-2-4-7-15/h2-4,6-7,16-17,19H,5,8-14H2,1H3/t16-,17+,19-/m1/s1.
What are the key properties of (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 377.58 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,8aR)-8-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 101425410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).