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

C15H19N5OS — CID 97377495

IUPAC(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nn1
InChIInChI=1S/C15H19N5OS/c1-11-2-3-14(18-17-11)20-5-6-21-13-9-19(8-12(13)20)10-15-16-4-7-22-15/h2-4,7,12-13H,5-6,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyRBCMHHJBKIGFKE-OLZOCXBDSA-N
MW317.42 g/mol
LogP1.33
Rot. Bonds3

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

(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377495) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377495
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nn1
InChIInChI=1S/C15H19N5OS/c1-11-2-3-14(18-17-11)20-5-6-21-13-9-19(8-12(13)20)10-15-16-4-7-22-15/h2-4,7,12-13H,5-6,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyRBCMHHJBKIGFKE-OLZOCXBDSA-N
XLogP1.33
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377495) is (4aR,7aS)-4-(6-methylpyridazin-3-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 (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1ccc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nn1.
What is the InChIKey of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is RBCMHHJBKIGFKE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-11-2-3-14(18-17-11)20-5-6-21-13-9-19(8-12(13)20)10-15-16-4-7-22-15/h2-4,7,12-13H,5-6,8-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(6-methylpyridazin-3-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 317.42 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(6-methylpyridazin-3-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 97377495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).