(4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

C12H18N2O2S — CID 124790951

IUPAC(4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESc1csc(COC[C@@H]2CC[C@H]3NCCO[C@@H]23)n1
InChIInChI=1S/C12H18N2O2S/c1-2-10-12(16-5-3-13-10)9(1)7-15-8-11-14-4-6-17-11/h4,6,9-10,12-13H,1-3,5,7-8H2/t9-,10+,12-/m0/s1
InChIKeyKZPUTSPATLCNNS-UMNHJUIQSA-N
MW254.35 g/mol
LogP1.43
Rot. Bonds4

About (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

(4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (PubChem CID 124790951) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
PubChem CID124790951
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESc1csc(COC[C@@H]2CC[C@H]3NCCO[C@@H]23)n1
InChIInChI=1S/C12H18N2O2S/c1-2-10-12(16-5-3-13-10)9(1)7-15-8-11-14-4-6-17-11/h4,6,9-10,12-13H,1-3,5,7-8H2/t9-,10+,12-/m0/s1
InChIKeyKZPUTSPATLCNNS-UMNHJUIQSA-N
XLogP1.43
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

[(4aS,7S,7aR)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124793406
(4aS,7S,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124781740
(4aR,7R,7aR)-4-(pyridin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788932
(4aS,7S,7aR)-4-(1H-pyrrol-2-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124790816
(4aR,7S,7aR)-7-(1,3-thiazol-2-ylmethoxymethyl)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124799019
4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131645070
4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131650845
(4aR,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378133
2-methyl-6-(1,3-thiazol-2-ylmethoxymethyl)morpholine
CID 102633648
(4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
CID 124912626
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;hydrochloride
CID 155853192
2-[[(3R)-piperidin-3-yl]oxymethyl]-1,3-thiazole
CID 129372026

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (CID 124790951) is (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is c1csc(COC[C@@H]2CC[C@H]3NCCO[C@@H]23)n1.
What is the InChIKey of (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The InChIKey is KZPUTSPATLCNNS-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-10-12(16-5-3-13-10)9(1)7-15-8-11-14-4-6-17-11/h4,6,9-10,12-13H,1-3,5,7-8H2/t9-,10+,12-/m0/s1.
What are the key properties of (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
(4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine has a molecular weight of 254.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124790951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).