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

C14H17N5OS — CID 97377522

IUPAC(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nc1
InChIInChI=1S/C14H17N5OS/c1-2-16-14(17-3-1)19-5-6-20-12-9-18(8-11(12)19)10-13-15-4-7-21-13/h1-4,7,11-12H,5-6,8-10H2/t11-,12+/m1/s1
InChIKeyLSYYSNZIPZMFNO-NEPJUHHUSA-N
MW303.39 g/mol
LogP1.02
Rot. Bonds3

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

(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377522) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (4aR,7aS)-4-pyrimidin-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(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377522
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nc1
InChIInChI=1S/C14H17N5OS/c1-2-16-14(17-3-1)19-5-6-20-12-9-18(8-11(12)19)10-13-15-4-7-21-13/h1-4,7,11-12H,5-6,8-10H2/t11-,12+/m1/s1
InChIKeyLSYYSNZIPZMFNO-NEPJUHHUSA-N
XLogP1.02
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-pyrimidin-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 (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377522) is (4aR,7aS)-4-pyrimidin-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 (4aR,7aS)-4-pyrimidin-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 (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1cnc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nc1.
What is the InChIKey of (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is LSYYSNZIPZMFNO-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-2-16-14(17-3-1)19-5-6-20-12-9-18(8-11(12)19)10-13-15-4-7-21-13/h1-4,7,11-12H,5-6,8-10H2/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-pyrimidin-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 303.39 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-pyrimidin-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 97377522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).