(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

C17H27N3O2S — CID 97380619

IUPAC(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
SMILESc1csc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H27N3O2S/c1-2-7-19(6-1)8-10-21-15-4-3-14-17(15)22-11-9-20(14)13-16-18-5-12-23-16/h5,12,14-15,17H,1-4,6-11,13H2/t14-,15+,17+/m0/s1
InChIKeyLLRGVKGPDYTPPQ-ZMSDIMECSA-N
MW337.49 g/mol
LogP1.99
Rot. Bonds6

About (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

(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 (PubChem CID 97380619) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97380619
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name(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
SMILESc1csc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H27N3O2S/c1-2-7-19(6-1)8-10-21-15-4-3-14-17(15)22-11-9-20(14)13-16-18-5-12-23-16/h5,12,14-15,17H,1-4,6-11,13H2/t14-,15+,17+/m0/s1
InChIKeyLLRGVKGPDYTPPQ-ZMSDIMECSA-N
XLogP1.99
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1csc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)n1.
What is the InChIKey of (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?
The InChIKey is LLRGVKGPDYTPPQ-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-2-7-19(6-1)8-10-21-15-4-3-14-17(15)22-11-9-20(14)13-16-18-5-12-23-16/h5,12,14-15,17H,1-4,6-11,13H2/t14-,15+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97380619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).