2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

C13H18N6S — CID 97460177

IUPAC2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESc1csc(N2[C@H](Cn3cncn3)C[C@@H]3CNCC[C@@H]32)n1
InChIInChI=1S/C13H18N6S/c1-2-14-6-10-5-11(7-18-9-15-8-17-18)19(12(1)10)13-16-3-4-20-13/h3-4,8-12,14H,1-2,5-7H2/t10-,11+,12+/m1/s1
InChIKeyRCYRCVIRLSWPSQ-WOPDTQHZSA-N
MW290.40 g/mol
LogP0.99
Rot. Bonds3

About 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (PubChem CID 97460177) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
PubChem CID97460177
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESc1csc(N2[C@H](Cn3cncn3)C[C@@H]3CNCC[C@@H]32)n1
InChIInChI=1S/C13H18N6S/c1-2-14-6-10-5-11(7-18-9-15-8-17-18)19(12(1)10)13-16-3-4-20-13/h3-4,8-12,14H,1-2,5-7H2/t10-,11+,12+/m1/s1
InChIKeyRCYRCVIRLSWPSQ-WOPDTQHZSA-N
XLogP0.99
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (CID 97460177) is 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is c1csc(N2[C@H](Cn3cncn3)C[C@@H]3CNCC[C@@H]32)n1.
What is the InChIKey of 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The InChIKey is RCYRCVIRLSWPSQ-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H18N6S/c1-2-14-6-10-5-11(7-18-9-15-8-17-18)19(12(1)10)13-16-3-4-20-13/h3-4,8-12,14H,1-2,5-7H2/t10-,11+,12+/m1/s1.
What are the key properties of 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole has a molecular weight of 290.40 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is sourced from PubChem (CID 97460177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).