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

C15H22N6S — CID 97460123

IUPAC2-[[(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
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C15H22N6S/c1-19-13(8-21-11-16-10-18-21)6-12-7-20(4-2-14(12)19)9-15-17-3-5-22-15/h3,5,10-14H,2,4,6-9H2,1H3/t12-,13+,14+/m1/s1
InChIKeyDXPCACLANUDGHN-RDBSUJKOSA-N
MW318.45 g/mol
LogP1.33
Rot. Bonds4

About 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

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 (PubChem CID 97460123) has the molecular formula C15H22N6S and a molecular weight of 318.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID97460123
Molecular FormulaC15H22N6S
Molecular Weight318.45 g/mol
Exact Mass318.16
IUPAC Name2-[[(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
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C15H22N6S/c1-19-13(8-21-11-16-10-18-21)6-12-7-20(4-2-14(12)19)9-15-17-3-5-22-15/h3,5,10-14H,2,4,6-9H2,1H3/t12-,13+,14+/m1/s1
InChIKeyDXPCACLANUDGHN-RDBSUJKOSA-N
XLogP1.33
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is DXPCACLANUDGHN-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H22N6S/c1-19-13(8-21-11-16-10-18-21)6-12-7-20(4-2-14(12)19)9-15-17-3-5-22-15/h3,5,10-14H,2,4,6-9H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 318.45 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97460123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).