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

C16H22N6OS — CID 97386842

IUPAC1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C16H22N6OS/c1-12(23)22-14(8-21-11-17-10-19-21)6-13-7-20(4-2-15(13)22)9-16-18-3-5-24-16/h3,5,10-11,13-15H,2,4,6-9H2,1H3/t13-,14+,15+/m1/s1
InChIKeyKWUYXXMTLHCLIL-ILXRZTDVSA-N
MW346.46 g/mol
LogP1.25
Rot. Bonds4

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

1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97386842) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97386842
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C16H22N6OS/c1-12(23)22-14(8-21-11-17-10-19-21)6-13-7-20(4-2-15(13)22)9-16-18-3-5-24-16/h3,5,10-11,13-15H,2,4,6-9H2,1H3/t13-,14+,15+/m1/s1
InChIKeyKWUYXXMTLHCLIL-ILXRZTDVSA-N
XLogP1.25
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97386842) is 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is KWUYXXMTLHCLIL-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-12(23)22-14(8-21-11-17-10-19-21)6-13-7-20(4-2-15(13)22)9-16-18-3-5-24-16/h3,5,10-11,13-15H,2,4,6-9H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(1,3-thiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97386842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).