(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C18H21N3OS — CID 56880052

IUPAC(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@H](CN(c4nc5ccccc5s4)C3)CN12
InChIInChI=1S/C18H21N3OS/c22-17-7-3-5-15-13-8-12(10-21(15)17)9-20(11-13)18-19-14-4-1-2-6-16(14)23-18/h1-2,4,6,12-13,15H,3,5,7-11H2/t12-,13-,15+/m1/s1
InChIKeyYLMOGCCIADJACH-NFAWXSAZSA-N
MW327.45 g/mol
LogP3.13
Rot. Bonds1

About (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 56880052) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID56880052
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@H](CN(c4nc5ccccc5s4)C3)CN12
InChIInChI=1S/C18H21N3OS/c22-17-7-3-5-15-13-8-12(10-21(15)17)9-20(11-13)18-19-14-4-1-2-6-16(14)23-18/h1-2,4,6,12-13,15H,3,5,7-11H2/t12-,13-,15+/m1/s1
InChIKeyYLMOGCCIADJACH-NFAWXSAZSA-N
XLogP3.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326124
(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153198
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 90604006
2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole
CID 154581266
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170609187
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 56880052) is (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@H](CN(c4nc5ccccc5s4)C3)CN12.
What is the InChIKey of (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is YLMOGCCIADJACH-NFAWXSAZSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-17-7-3-5-15-13-8-12(10-21(15)17)9-20(11-13)18-19-14-4-1-2-6-16(14)23-18/h1-2,4,6,12-13,15H,3,5,7-11H2/t12-,13-,15+/m1/s1.
What are the key properties of (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 327.45 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 56880052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).