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

C17H26N2O2S — CID 97380602

IUPAC(4aS,7R,7aR)-7-(cyclopentylmethoxy)-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](OCC4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H26N2O2S/c1-2-4-13(3-1)12-21-15-6-5-14-17(15)20-9-8-19(14)11-16-18-7-10-22-16/h7,10,13-15,17H,1-6,8-9,11-12H2/t14-,15+,17+/m0/s1
InChIKeyUJEQAIRMHFFJOV-ZMSDIMECSA-N
MW322.47 g/mol
LogP3.08
Rot. Bonds5

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

(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380602) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380602
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(4aS,7R,7aR)-7-(cyclopentylmethoxy)-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](OCC4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H26N2O2S/c1-2-4-13(3-1)12-21-15-6-5-14-17(15)20-9-8-19(14)11-16-18-7-10-22-16/h7,10,13-15,17H,1-6,8-9,11-12H2/t14-,15+,17+/m0/s1
InChIKeyUJEQAIRMHFFJOV-ZMSDIMECSA-N
XLogP3.08
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380602) is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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](OCC4CCCC4)CC[C@@H]32)n1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is UJEQAIRMHFFJOV-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-2-4-13(3-1)12-21-15-6-5-14-17(15)20-9-8-19(14)11-16-18-7-10-22-16/h7,10,13-15,17H,1-6,8-9,11-12H2/t14-,15+,17+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 322.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).