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

C15H20N6OS — CID 97460179

IUPAC1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1
InChIInChI=1S/C15H20N6OS/c1-11(22)19-4-2-14-12(7-19)6-13(8-20-10-16-9-18-20)21(14)15-17-3-5-23-15/h3,5,9-10,12-14H,2,4,6-8H2,1H3/t12-,13+,14+/m1/s1
InChIKeyDUNQZYXQSKOTBP-RDBSUJKOSA-N
MW332.43 g/mol
LogP1.25
Rot. Bonds3

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

1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (PubChem CID 97460179) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
PubChem CID97460179
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1
InChIInChI=1S/C15H20N6OS/c1-11(22)19-4-2-14-12(7-19)6-13(8-20-10-16-9-18-20)21(14)15-17-3-5-23-15/h3,5,9-10,12-14H,2,4,6-8H2,1H3/t12-,13+,14+/m1/s1
InChIKeyDUNQZYXQSKOTBP-RDBSUJKOSA-N
XLogP1.25
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (CID 97460179) is 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is CC(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is DUNQZYXQSKOTBP-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-11(22)19-4-2-14-12(7-19)6-13(8-20-10-16-9-18-20)21(14)15-17-3-5-23-15/h3,5,9-10,12-14H,2,4,6-8H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 332.43 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 97460179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).