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;dihydrochloride

C13H20Cl2N6S — CID 127023801

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;dihydrochloride
SMILESCl.Cl.c1csc(N2[C@H](Cn3cncn3)C[C@@H]3CNCC[C@@H]32)n1
InChIInChI=1S/C13H18N6S.2ClH/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;2*1H/t10-,11+,12+;;/m1../s1
InChIKeyJKCONTPCUXGXAE-GJXMLNSZSA-N
MW363.32 g/mol
LogP1.84
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;dihydrochloride

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;dihydrochloride (PubChem CID 127023801) has the molecular formula C13H20Cl2N6S and a molecular weight of 363.32 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;dihydrochloride.

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;dihydrochloride
PubChem CID127023801
Molecular FormulaC13H20Cl2N6S
Molecular Weight363.32 g/mol
Exact Mass362.08
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;dihydrochloride
SMILESCl.Cl.c1csc(N2[C@H](Cn3cncn3)C[C@@H]3CNCC[C@@H]32)n1
InChIInChI=1S/C13H18N6S.2ClH/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;2*1H/t10-,11+,12+;;/m1../s1
InChIKeyJKCONTPCUXGXAE-GJXMLNSZSA-N
XLogP1.84
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 51.84
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;dihydrochloride 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;dihydrochloride?
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;dihydrochloride (CID 127023801) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is JKCONTPCUXGXAE-GJXMLNSZSA-N. The full InChI is InChI=1S/C13H18N6S.2ClH/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;2*1H/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;dihydrochloride?
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;dihydrochloride has a molecular weight of 363.32 g/mol, XLogP of 1.84, 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;dihydrochloride is sourced from PubChem (CID 127023801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).