(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H19N3O2S — CID 97377350

IUPAC(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1CC1CC1
InChIInChI=1S/C14H19N3O2S/c18-14-9-19-12-7-16(8-13-15-3-4-20-13)6-11(12)17(14)5-10-1-2-10/h3-4,10-12H,1-2,5-9H2/t11-,12-/m1/s1
InChIKeyLJUQEWBKNBHMJZ-VXGBXAGGSA-N
MW293.39 g/mol
LogP0.96
Rot. Bonds4

About (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97377350) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97377350
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1CC1CC1
InChIInChI=1S/C14H19N3O2S/c18-14-9-19-12-7-16(8-13-15-3-4-20-13)6-11(12)17(14)5-10-1-2-10/h3-4,10-12H,1-2,5-9H2/t11-,12-/m1/s1
InChIKeyLJUQEWBKNBHMJZ-VXGBXAGGSA-N
XLogP0.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97377350) is (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1CC1CC1.
What is the InChIKey of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is LJUQEWBKNBHMJZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19N3O2S/c18-14-9-19-12-7-16(8-13-15-3-4-20-13)6-11(12)17(14)5-10-1-2-10/h3-4,10-12H,1-2,5-9H2/t11-,12-/m1/s1.
What are the key properties of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 293.39 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97377350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).