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

C16H21N5O2S — CID 97409897

IUPAC(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1nc(CN2C(=O)CO[C@@H]3CN(Cc4cnn(C)c4)C[C@H]32)cs1
InChIInChI=1S/C16H21N5O2S/c1-11-18-13(10-24-11)6-21-14-7-20(5-12-3-17-19(2)4-12)8-15(14)23-9-16(21)22/h3-4,10,14-15H,5-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyMSRAACYODFBRTB-HUUCEWRRSA-N
MW347.44 g/mol
LogP0.80
Rot. Bonds4

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

(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97409897) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97409897
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1nc(CN2C(=O)CO[C@@H]3CN(Cc4cnn(C)c4)C[C@H]32)cs1
InChIInChI=1S/C16H21N5O2S/c1-11-18-13(10-24-11)6-21-14-7-20(5-12-3-17-19(2)4-12)8-15(14)23-9-16(21)22/h3-4,10,14-15H,5-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyMSRAACYODFBRTB-HUUCEWRRSA-N
XLogP0.80
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97409897) is (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1nc(CN2C(=O)CO[C@@H]3CN(Cc4cnn(C)c4)C[C@H]32)cs1.
What is the InChIKey of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MSRAACYODFBRTB-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11-18-13(10-24-11)6-21-14-7-20(5-12-3-17-19(2)4-12)8-15(14)23-9-16(21)22/h3-4,10,14-15H,5-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 347.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97409897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).