(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

C10H15N3OS — CID 11594121

IUPAC(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC(C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C10H15N3OS/c1-6(2)10(12)3-8-13(9(10)14)7(4-11)5-15-8/h6-8H,3,5,12H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyPHHPHCXYJVYFHJ-WEDXCCLWSA-N
MW225.32 g/mol
LogP0.54
Rot. Bonds1

About (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 11594121) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID11594121
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC(C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C10H15N3OS/c1-6(2)10(12)3-8-13(9(10)14)7(4-11)5-15-8/h6-8H,3,5,12H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyPHHPHCXYJVYFHJ-WEDXCCLWSA-N
XLogP0.54
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 11594121) is (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is CC(C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is PHHPHCXYJVYFHJ-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-6(2)10(12)3-8-13(9(10)14)7(4-11)5-15-8/h6-8H,3,5,12H2,1-2H3/t7-,8+,10+/m1/s1.
What are the key properties of (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 225.32 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 11594121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).