2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C21H23N5O3S — CID 58325820

IUPAC2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESNC(=O)N1CC2CN(CCOc3ccc(Oc4nc5cnccc5s4)cc3)CC2C1
InChIInChI=1S/C21H23N5O3S/c22-20(27)26-12-14-10-25(11-15(14)13-26)7-8-28-16-1-3-17(4-2-16)29-21-24-18-9-23-6-5-19(18)30-21/h1-6,9,14-15H,7-8,10-13H2,(H2,22,27)
InChIKeyPXWPPTCOORTKRG-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.80
Rot. Bonds6

About 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 58325820) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID58325820
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESNC(=O)N1CC2CN(CCOc3ccc(Oc4nc5cnccc5s4)cc3)CC2C1
InChIInChI=1S/C21H23N5O3S/c22-20(27)26-12-14-10-25(11-15(14)13-26)7-8-28-16-1-3-17(4-2-16)29-21-24-18-9-23-6-5-19(18)30-21/h1-6,9,14-15H,7-8,10-13H2,(H2,22,27)
InChIKeyPXWPPTCOORTKRG-UHFFFAOYSA-N
XLogP2.80
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 58325820) is 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is NC(=O)N1CC2CN(CCOc3ccc(Oc4nc5cnccc5s4)cc3)CC2C1.
What is the InChIKey of 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is PXWPPTCOORTKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-20(27)26-12-14-10-25(11-15(14)13-26)7-8-28-16-1-3-17(4-2-16)29-21-24-18-9-23-6-5-19(18)30-21/h1-6,9,14-15H,7-8,10-13H2,(H2,22,27).
What are the key properties of 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 58325820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).