(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

C19H23FN2O2S — CID 124781740

IUPAC(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
SMILESFc1ccc(CN2CCO[C@@H]3[C@H](COCc4nccs4)CC[C@@H]32)cc1
InChIInChI=1S/C19H23FN2O2S/c20-16-4-1-14(2-5-16)11-22-8-9-24-19-15(3-6-17(19)22)12-23-13-18-21-7-10-25-18/h1-2,4-5,7,10,15,17,19H,3,6,8-9,11-13H2/t15-,17-,19+/m0/s1
InChIKeyAWQNHJVNHJVEJD-VDZJLULYSA-N
MW362.47 g/mol
LogP3.48
Rot. Bonds6

About (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

(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 (PubChem CID 124781740) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124781740
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Name(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
SMILESFc1ccc(CN2CCO[C@@H]3[C@H](COCc4nccs4)CC[C@@H]32)cc1
InChIInChI=1S/C19H23FN2O2S/c20-16-4-1-14(2-5-16)11-22-8-9-24-19-15(3-6-17(19)22)12-23-13-18-21-7-10-25-18/h1-2,4-5,7,10,15,17,19H,3,6,8-9,11-13H2/t15-,17-,19+/m0/s1
InChIKeyAWQNHJVNHJVEJD-VDZJLULYSA-N
XLogP3.48
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131650845
(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-(pyridin-3-ylmethoxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378133
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-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131663256
[(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
(4aR,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124782362
(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
(4aR,7S,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
CID 124790951
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc(CN2CCO[C@@H]3[C@H](COCc4nccs4)CC[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is AWQNHJVNHJVEJD-VDZJLULYSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c20-16-4-1-14(2-5-16)11-22-8-9-24-19-15(3-6-17(19)22)12-23-13-18-21-7-10-25-18/h1-2,4-5,7,10,15,17,19H,3,6,8-9,11-13H2/t15-,17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124781740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).