(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile

C8H11N3OS — CID 45271662

IUPAC(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N12
InChIInChI=1S/C8H11N3OS/c9-3-5-4-13-7-2-1-6(10)8(12)11(5)7/h5-7H,1-2,4,10H2/t5-,6-,7+/m1/s1
InChIKeyYBMIIKPMBYMROG-QYNIQEEDSA-N
MW197.26 g/mol
LogP-0.10
Rot. Bonds

About (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile

(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile (PubChem CID 45271662) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile
PubChem CID45271662
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N12
InChIInChI=1S/C8H11N3OS/c9-3-5-4-13-7-2-1-6(10)8(12)11(5)7/h5-7H,1-2,4,10H2/t5-,6-,7+/m1/s1
InChIKeyYBMIIKPMBYMROG-QYNIQEEDSA-N
XLogP-0.10
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile?
The IUPAC name of (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile (CID 45271662) is (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile.
What is the SMILES notation for (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile?
The canonical SMILES for (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile is N#C[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N12.
What is the InChIKey of (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile?
The InChIKey is YBMIIKPMBYMROG-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H11N3OS/c9-3-5-4-13-7-2-1-6(10)8(12)11(5)7/h5-7H,1-2,4,10H2/t5-,6-,7+/m1/s1.
What are the key properties of (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile?
(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile has a molecular weight of 197.26 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 45271662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).