4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

C20H24N4S — CID 133129431

IUPAC4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1cc2cc(CN3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)ccc2[nH]1
InChIInChI=1S/C20H24N4S/c1-3-19-12-23(11-18-13-25-14-22-18)8-16(1)10-24(19)9-15-2-4-20-17(7-15)5-6-21-20/h2,4-7,13-14,16,19,21H,1,3,8-12H2/t16-,19+/m1/s1
InChIKeyAUFQEMIYSSPTQT-APWZRJJASA-N
MW352.51 g/mol
LogP3.72
Rot. Bonds4

About 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (PubChem CID 133129431) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
PubChem CID133129431
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1cc2cc(CN3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)ccc2[nH]1
InChIInChI=1S/C20H24N4S/c1-3-19-12-23(11-18-13-25-14-22-18)8-16(1)10-24(19)9-15-2-4-20-17(7-15)5-6-21-20/h2,4-7,13-14,16,19,21H,1,3,8-12H2/t16-,19+/m1/s1
InChIKeyAUFQEMIYSSPTQT-APWZRJJASA-N
XLogP3.72
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (CID 133129431) is 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is c1cc2cc(CN3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)ccc2[nH]1.
What is the InChIKey of 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The InChIKey is AUFQEMIYSSPTQT-APWZRJJASA-N. The full InChI is InChI=1S/C20H24N4S/c1-3-19-12-23(11-18-13-25-14-22-18)8-16(1)10-24(19)9-15-2-4-20-17(7-15)5-6-21-20/h2,4-7,13-14,16,19,21H,1,3,8-12H2/t16-,19+/m1/s1.
What are the key properties of 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole has a molecular weight of 352.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 133129431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).