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

C8H12N2O2S — CID 59925720

IUPAC(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde
SMILESN[C@H]1CC[C@@H]2SC[C@@H](C=O)N2C1=O
InChIInChI=1S/C8H12N2O2S/c9-6-1-2-7-10(8(6)12)5(3-11)4-13-7/h3,5-7H,1-2,4,9H2/t5-,6+,7+/m1/s1
InChIKeyGTYNQDNNYBZWNC-VQVTYTSYSA-N
MW200.26 g/mol
LogP-0.42
Rot. Bonds1

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

(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde (PubChem CID 59925720) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde
PubChem CID59925720
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde
SMILESN[C@H]1CC[C@@H]2SC[C@@H](C=O)N2C1=O
InChIInChI=1S/C8H12N2O2S/c9-6-1-2-7-10(8(6)12)5(3-11)4-13-7/h3,5-7H,1-2,4,9H2/t5-,6+,7+/m1/s1
InChIKeyGTYNQDNNYBZWNC-VQVTYTSYSA-N
XLogP-0.42
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde with MolForge

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Related Compounds

(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde
CID 59925725
6-amino-3-ethyl-3-methyl-6,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 167238246
(3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde
CID 176806221
(3R,6S)-6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 173252066
(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 99943676
(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 143249458
3-amino-1-(thiolan-3-yl)azetidin-2-one
CID 103065563
5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 150894502
3-amino-1-(4-methylthiolan-3-yl)pyrrolidin-2-one
CID 127017116
(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 86706204
(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal
CID 173024701
6-amino-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 117273495

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde?
The IUPAC name of (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde (CID 59925720) is (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde.
What is the SMILES notation for (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde?
The canonical SMILES for (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde is N[C@H]1CC[C@@H]2SC[C@@H](C=O)N2C1=O.
What is the InChIKey of (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde?
The InChIKey is GTYNQDNNYBZWNC-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c9-6-1-2-7-10(8(6)12)5(3-11)4-13-7/h3,5-7H,1-2,4,9H2/t5-,6+,7+/m1/s1.
What are the key properties of (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde?
(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde has a molecular weight of 200.26 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde is sourced from PubChem (CID 59925720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).