(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C10H12N4O2S — CID 99793193

IUPAC(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@H]2[C@@H]1CCCN2C(=O)c1cnsn1
InChIInChI=1S/C10H12N4O2S/c15-9-6-2-1-3-14(8(6)5-11-9)10(16)7-4-12-17-13-7/h4,6,8H,1-3,5H2,(H,11,15)/t6-,8-/m0/s1
InChIKeyHHFPKCZTVMPDQK-XPUUQOCRSA-N
MW252.30 g/mol
LogP-0.11
Rot. Bonds1

About (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 99793193) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID99793193
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@H]2[C@@H]1CCCN2C(=O)c1cnsn1
InChIInChI=1S/C10H12N4O2S/c15-9-6-2-1-3-14(8(6)5-11-9)10(16)7-4-12-17-13-7/h4,6,8H,1-3,5H2,(H,11,15)/t6-,8-/m0/s1
InChIKeyHHFPKCZTVMPDQK-XPUUQOCRSA-N
XLogP-0.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 99793193) is (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NC[C@H]2[C@@H]1CCCN2C(=O)c1cnsn1.
What is the InChIKey of (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HHFPKCZTVMPDQK-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H12N4O2S/c15-9-6-2-1-3-14(8(6)5-11-9)10(16)7-4-12-17-13-7/h4,6,8H,1-3,5H2,(H,11,15)/t6-,8-/m0/s1.
What are the key properties of (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 252.30 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 99793193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).