(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C13H21N3OS — CID 124803650

IUPAC(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H21N3OS/c1-10(2)16-4-5-17-12-8-15(7-11(12)16)9-13-14-3-6-18-13/h3,6,10-12H,4-5,7-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyBHJKYJXTANASQN-NWDGAFQWSA-N
MW267.40 g/mol
LogP1.44
Rot. Bonds3

About (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 124803650) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID124803650
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H21N3OS/c1-10(2)16-4-5-17-12-8-15(7-11(12)16)9-13-14-3-6-18-13/h3,6,10-12H,4-5,7-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyBHJKYJXTANASQN-NWDGAFQWSA-N
XLogP1.44
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 124803650) is (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CC(C)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is BHJKYJXTANASQN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(2)16-4-5-17-12-8-15(7-11(12)16)9-13-14-3-6-18-13/h3,6,10-12H,4-5,7-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 267.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 124803650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).