(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C16H23N3O3S — CID 97460880

IUPAC(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCOCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C16H23N3O3S/c1-3-22-9-16(21)18-7-6-14-13(18)4-5-15(20)19(14)8-12-10-23-11(2)17-12/h10,13-14H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyVHJNBBVGJKKSCK-KBPBESRZSA-N
MW337.45 g/mol
LogP1.58
Rot. Bonds5

About (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97460880) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97460880
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCOCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C16H23N3O3S/c1-3-22-9-16(21)18-7-6-14-13(18)4-5-15(20)19(14)8-12-10-23-11(2)17-12/h10,13-14H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyVHJNBBVGJKKSCK-KBPBESRZSA-N
XLogP1.58
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97460880) is (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CCOCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2Cc1csc(C)n1.
What is the InChIKey of (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is VHJNBBVGJKKSCK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-22-9-16(21)18-7-6-14-13(18)4-5-15(20)19(14)8-12-10-23-11(2)17-12/h10,13-14H,3-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 337.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97460880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).