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

C16H23N5S — CID 118739308

IUPAC2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C16H23N5S/c1-19-14(11-21-6-2-4-18-21)9-13-10-20(7-3-15(13)19)12-16-17-5-8-22-16/h2,4-6,8,13-15H,3,7,9-12H2,1H3/t13-,14?,15+/m1/s1
InChIKeyKLMVMIXCZRDOFJ-LOWNFYCTSA-N
MW317.46 g/mol
LogP1.93
Rot. Bonds4

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

2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole (PubChem CID 118739308) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
PubChem CID118739308
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C16H23N5S/c1-19-14(11-21-6-2-4-18-21)9-13-10-20(7-3-15(13)19)12-16-17-5-8-22-16/h2,4-6,8,13-15H,3,7,9-12H2,1H3/t13-,14?,15+/m1/s1
InChIKeyKLMVMIXCZRDOFJ-LOWNFYCTSA-N
XLogP1.93
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole (CID 118739308) is 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole is CN1C(Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.
What is the InChIKey of 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole?
The InChIKey is KLMVMIXCZRDOFJ-LOWNFYCTSA-N. The full InChI is InChI=1S/C16H23N5S/c1-19-14(11-21-6-2-4-18-21)9-13-10-20(7-3-15(13)19)12-16-17-5-8-22-16/h2,4-6,8,13-15H,3,7,9-12H2,1H3/t13-,14?,15+/m1/s1.
What are the key properties of 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole?
2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole has a molecular weight of 317.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 118739308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).