4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C18H23N3O2S — CID 131650845

IUPAC4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(CN2CCOC3C(COCc4nccs4)CCC32)c1
InChIInChI=1S/C18H23N3O2S/c1-2-14(10-19-5-1)11-21-7-8-23-18-15(3-4-16(18)21)12-22-13-17-20-6-9-24-17/h1-2,5-6,9-10,15-16,18H,3-4,7-8,11-13H2
InChIKeyCLZKCVLEESVYPG-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.73
Rot. Bonds6

About 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 131650845) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID131650845
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(CN2CCOC3C(COCc4nccs4)CCC32)c1
InChIInChI=1S/C18H23N3O2S/c1-2-14(10-19-5-1)11-21-7-8-23-18-15(3-4-16(18)21)12-22-13-17-20-6-9-24-17/h1-2,5-6,9-10,15-16,18H,3-4,7-8,11-13H2
InChIKeyCLZKCVLEESVYPG-UHFFFAOYSA-N
XLogP2.73
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97423402
(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795642
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
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
[(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)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 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) is 4-(pyridin-3-ylmethyl)-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 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cncc(CN2CCOC3C(COCc4nccs4)CCC32)c1.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is CLZKCVLEESVYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-14(10-19-5-1)11-21-7-8-23-18-15(3-4-16(18)21)12-22-13-17-20-6-9-24-17/h1-2,5-6,9-10,15-16,18H,3-4,7-8,11-13H2.
What are the key properties of 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 345.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 131650845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).