2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride

C21H29Cl2N3OS — CID 119830419

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H27N3OS.2ClH/c25-20(13-14-11-16-5-6-17(12-14)22-16)24-9-7-15(8-10-24)21-23-18-3-1-2-4-19(18)26-21;;/h1-4,14-17,22H,5-13H2;2*1H
InChIKeyXIOCDKVIYOGIOG-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.77
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119830419) has the molecular formula C21H29Cl2N3OS and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119830419
Molecular FormulaC21H29Cl2N3OS
Molecular Weight442.46 g/mol
Exact Mass441.14
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H27N3OS.2ClH/c25-20(13-14-11-16-5-6-17(12-14)22-16)24-9-7-15(8-10-24)21-23-18-3-1-2-4-19(18)26-21;;/h1-4,14-17,22H,5-13H2;2*1H
InChIKeyXIOCDKVIYOGIOG-UHFFFAOYSA-N
XLogP4.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 119829503
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9152782
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119830406
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830399

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride (CID 119830419) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is XIOCDKVIYOGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS.2ClH/c25-20(13-14-11-16-5-6-17(12-14)22-16)24-9-7-15(8-10-24)21-23-18-3-1-2-4-19(18)26-21;;/h1-4,14-17,22H,5-13H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 442.46 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119830419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).