[(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

C16H20N4O3S — CID 124793406

IUPAC[(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
SMILESO=C(c1ccn[nH]1)N1CCO[C@@H]2[C@H](COCc3nccs3)CC[C@@H]21
InChIInChI=1S/C16H20N4O3S/c21-16(12-3-4-18-19-12)20-6-7-23-15-11(1-2-13(15)20)9-22-10-14-17-5-8-24-14/h3-5,8,11,13,15H,1-2,6-7,9-10H2,(H,18,19)/t11-,13-,15+/m0/s1
InChIKeyNICCKCCIXPJJBB-CORIIIEPSA-N
MW348.43 g/mol
LogP1.70
Rot. Bonds5

About [(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

[(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 (PubChem CID 124793406) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124793406
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name[(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
SMILESO=C(c1ccn[nH]1)N1CCO[C@@H]2[C@H](COCc3nccs3)CC[C@@H]21
InChIInChI=1S/C16H20N4O3S/c21-16(12-3-4-18-19-12)20-6-7-23-15-11(1-2-13(15)20)9-22-10-14-17-5-8-24-14/h3-5,8,11,13,15H,1-2,6-7,9-10H2,(H,18,19)/t11-,13-,15+/m0/s1
InChIKeyNICCKCCIXPJJBB-CORIIIEPSA-N
XLogP1.70
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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-(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
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,7aS)-7-(1,3-thiazol-2-ylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
CID 124790951
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
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
(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,7aR)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 133136249
[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 97403483
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 131644061

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccn[nH]1)N1CCO[C@@H]2[C@H](COCc3nccs3)CC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is NICCKCCIXPJJBB-CORIIIEPSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-16(12-3-4-18-19-12)20-6-7-23-15-11(1-2-13(15)20)9-22-10-14-17-5-8-24-14/h3-5,8,11,13,15H,1-2,6-7,9-10H2,(H,18,19)/t11-,13-,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124793406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).