[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone

C19H23N3O2S — CID 124801643

IUPAC[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
SMILESCc1cccnc1CN1CC[C@H]2OCCN(C(=O)c3ccsc3)[C@@H]2C1
InChIInChI=1S/C19H23N3O2S/c1-14-3-2-6-20-16(14)11-21-7-4-18-17(12-21)22(8-9-24-18)19(23)15-5-10-25-13-15/h2-3,5-6,10,13,17-18H,4,7-9,11-12H2,1H3/t17-,18-/m1/s1
InChIKeyYLTANTHWHJQRIW-QZTJIDSGSA-N
MW357.48 g/mol
LogP2.57
Rot. Bonds3

About [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone

[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone (PubChem CID 124801643) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
PubChem CID124801643
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
SMILESCc1cccnc1CN1CC[C@H]2OCCN(C(=O)c3ccsc3)[C@@H]2C1
InChIInChI=1S/C19H23N3O2S/c1-14-3-2-6-20-16(14)11-21-7-4-18-17(12-21)22(8-9-24-18)19(23)15-5-10-25-13-15/h2-3,5-6,10,13,17-18H,4,7-9,11-12H2,1H3/t17-,18-/m1/s1
InChIKeyYLTANTHWHJQRIW-QZTJIDSGSA-N
XLogP2.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

(4aR,8aR)-4-(2-methoxyethyl)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124795580
[(4aR,8aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 124800795
[(4aS,8aS)-6-(thiophen-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895268
(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135641
[(4aS,8aS)-6-[(2-methylpyrazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98896109
[(4aR,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 124811047
[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 98895919
[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895158
[(4aR,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 134689186
[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 134078311
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 124792616
[(3R)-3-[2-(3-methylpyrazin-2-yl)ethyl]morpholin-4-yl]-thiophen-3-ylmethanone
CID 124970486

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone (CID 124801643) is [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone is Cc1cccnc1CN1CC[C@H]2OCCN(C(=O)c3ccsc3)[C@@H]2C1.
What is the InChIKey of [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
The InChIKey is YLTANTHWHJQRIW-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14-3-2-6-20-16(14)11-21-7-4-18-17(12-21)22(8-9-24-18)19(23)15-5-10-25-13-15/h2-3,5-6,10,13,17-18H,4,7-9,11-12H2,1H3/t17-,18-/m1/s1.
What are the key properties of [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone has a molecular weight of 357.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 124801643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).