2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C18H21N5S2 — CID 57340880

IUPAC2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCN1[C@@H]2CC[C@H]1CC(n1cc(CSc3nc4ccccc4s3)nn1)C2
InChIInChI=1S/C18H21N5S2/c1-22-13-6-7-14(22)9-15(8-13)23-10-12(20-21-23)11-24-18-19-16-4-2-3-5-17(16)25-18/h2-5,10,13-15H,6-9,11H2,1H3/t13-,14+,15?
InChIKeyDPESOHSUBIYPBV-YIONKMFJSA-N
MW371.54 g/mol
LogP3.98
Rot. Bonds4

About 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 57340880) has the molecular formula C18H21N5S2 and a molecular weight of 371.54 g/mol. Its IUPAC name is 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID57340880
Molecular FormulaC18H21N5S2
Molecular Weight371.54 g/mol
Exact Mass371.12
IUPAC Name2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCN1[C@@H]2CC[C@H]1CC(n1cc(CSc3nc4ccccc4s3)nn1)C2
InChIInChI=1S/C18H21N5S2/c1-22-13-6-7-14(22)9-15(8-13)23-10-12(20-21-23)11-24-18-19-16-4-2-3-5-17(16)25-18/h2-5,10,13-15H,6-9,11H2,1H3/t13-,14+,15?
InChIKeyDPESOHSUBIYPBV-YIONKMFJSA-N
XLogP3.98
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 57340880) is 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is CN1[C@@H]2CC[C@H]1CC(n1cc(CSc3nc4ccccc4s3)nn1)C2.
What is the InChIKey of 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is DPESOHSUBIYPBV-YIONKMFJSA-N. The full InChI is InChI=1S/C18H21N5S2/c1-22-13-6-7-14(22)9-15(8-13)23-10-12(20-21-23)11-24-18-19-16-4-2-3-5-17(16)25-18/h2-5,10,13-15H,6-9,11H2,1H3/t13-,14+,15?.
What are the key properties of 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 371.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57340880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).