(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C17H23N3O3S — CID 97378414

IUPAC(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)C2CCOCC2)cs1
InChIInChI=1S/C17H23N3O3S/c1-11-18-13(10-24-11)9-20-14-2-5-19(15(14)8-16(20)21)17(22)12-3-6-23-7-4-12/h10,12,14-15H,2-9H2,1H3/t14-,15+/m0/s1
InChIKeyBBFQKLIFRUYXQT-LSDHHAIUSA-N
MW349.46 g/mol
LogP1.58
Rot. Bonds3

About (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378414) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378414
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)C2CCOCC2)cs1
InChIInChI=1S/C17H23N3O3S/c1-11-18-13(10-24-11)9-20-14-2-5-19(15(14)8-16(20)21)17(22)12-3-6-23-7-4-12/h10,12,14-15H,2-9H2,1H3/t14-,15+/m0/s1
InChIKeyBBFQKLIFRUYXQT-LSDHHAIUSA-N
XLogP1.58
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-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 (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378414) is (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)C2CCOCC2)cs1.
What is the InChIKey of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is BBFQKLIFRUYXQT-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-18-13(10-24-11)9-20-14-2-5-19(15(14)8-16(20)21)17(22)12-3-6-23-7-4-12/h10,12,14-15H,2-9H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 349.46 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).