3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole

C14H17N3S — CID 66932448

IUPAC3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole
SMILESCN1C[C@@H]2C[C@H]1CN2Cc1nsc2ccccc12
InChIInChI=1S/C14H17N3S/c1-16-7-11-6-10(16)8-17(11)9-13-12-4-2-3-5-14(12)18-15-13/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyDCILQQYYYRHRJC-QWRGUYRKSA-N
MW259.38 g/mol
LogP2.18
Rot. Bonds2

About 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole

3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole (PubChem CID 66932448) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole
PubChem CID66932448
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole
SMILESCN1C[C@@H]2C[C@H]1CN2Cc1nsc2ccccc12
InChIInChI=1S/C14H17N3S/c1-16-7-11-6-10(16)8-17(11)9-13-12-4-2-3-5-14(12)18-15-13/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyDCILQQYYYRHRJC-QWRGUYRKSA-N
XLogP2.18
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole?
The IUPAC name of 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole (CID 66932448) is 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole.
What is the SMILES notation for 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole?
The canonical SMILES for 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole is CN1C[C@@H]2C[C@H]1CN2Cc1nsc2ccccc12.
What is the InChIKey of 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole?
The InChIKey is DCILQQYYYRHRJC-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17N3S/c1-16-7-11-6-10(16)8-17(11)9-13-12-4-2-3-5-14(12)18-15-13/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole?
3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole has a molecular weight of 259.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole is sourced from PubChem (CID 66932448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).