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

C14H20N6S — CID 97386850

IUPAC2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCN1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1
InChIInChI=1S/C14H20N6S/c1-18-4-2-13-11(7-18)6-12(8-19-10-15-9-17-19)20(13)14-16-3-5-21-14/h3,5,9-13H,2,4,6-8H2,1H3/t11-,12+,13+/m1/s1
InChIKeyGIJPUYYCPNPWHC-AGIUHOORSA-N
MW304.42 g/mol
LogP1.33
Rot. Bonds3

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

2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (PubChem CID 97386850) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
PubChem CID97386850
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCN1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1
InChIInChI=1S/C14H20N6S/c1-18-4-2-13-11(7-18)6-12(8-19-10-15-9-17-19)20(13)14-16-3-5-21-14/h3,5,9-13H,2,4,6-8H2,1H3/t11-,12+,13+/m1/s1
InChIKeyGIJPUYYCPNPWHC-AGIUHOORSA-N
XLogP1.33
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 97460123
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
CID 134690373
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 127022841
[(2R,3aS,7aR)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 133140914
(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 97386830
1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone
CID 97460136
[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-phenylmethanone
CID 97460139
1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 127022677
1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155852391
(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171693683
3-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]benzonitrile
CID 97460125
[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone
CID 97460145

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (CID 97386850) is 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is CN1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1.
What is the InChIKey of 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The InChIKey is GIJPUYYCPNPWHC-AGIUHOORSA-N. The full InChI is InChI=1S/C14H20N6S/c1-18-4-2-13-11(7-18)6-12(8-19-10-15-9-17-19)20(13)14-16-3-5-21-14/h3,5,9-13H,2,4,6-8H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole has a molecular weight of 304.42 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is sourced from PubChem (CID 97386850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).