(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C13H20N2O2S — CID 97380488

IUPAC(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1
InChIInChI=1S/C13H20N2O2S/c1-2-16-11-4-3-10-13(11)17-7-6-15(10)9-12-14-5-8-18-12/h5,8,10-11,13H,2-4,6-7,9H2,1H3/t10-,11+,13+/m0/s1
InChIKeyJISLTTGRJJIXNJ-DMDPSCGWSA-N
MW268.38 g/mol
LogP1.91
Rot. Bonds4

About (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380488) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380488
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1
InChIInChI=1S/C13H20N2O2S/c1-2-16-11-4-3-10-13(11)17-7-6-15(10)9-12-14-5-8-18-12/h5,8,10-11,13H,2-4,6-7,9H2,1H3/t10-,11+,13+/m0/s1
InChIKeyJISLTTGRJJIXNJ-DMDPSCGWSA-N
XLogP1.91
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380619
(4aR,7S,7aS)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809573
(4aR,7R,7aR)-7-ethoxy-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 125194556
(4aR,7S,7aR)-7-(pyrrol-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520256
(4aS,7S,7aR)-7-ethoxy-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365782
(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98811276
(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
(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
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
(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
1-[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 124826822
(4aR,7S,7aS)-7-methoxy-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133141609

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380488) is (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.
What is the InChIKey of (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is JISLTTGRJJIXNJ-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-16-11-4-3-10-13(11)17-7-6-15(10)9-12-14-5-8-18-12/h5,8,10-11,13H,2-4,6-7,9H2,1H3/t10-,11+,13+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 268.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).