1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone

C17H16N4O2S — CID 100625612

IUPAC1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1ccc(O[C@@H]2CCN(C(=O)c3ccc4ncsc4c3)C2)nn1
InChIInChI=1S/C17H16N4O2S/c1-11-2-5-16(20-19-11)23-13-6-7-21(9-13)17(22)12-3-4-14-15(8-12)24-10-18-14/h2-5,8,10,13H,6-7,9H2,1H3/t13-/m1/s1
InChIKeyHEWZWDZOTXWUCO-CYBMUJFWSA-N
MW340.41 g/mol
LogP2.69
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone

1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 100625612) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
PubChem CID100625612
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1ccc(O[C@@H]2CCN(C(=O)c3ccc4ncsc4c3)C2)nn1
InChIInChI=1S/C17H16N4O2S/c1-11-2-5-16(20-19-11)23-13-6-7-21(9-13)17(22)12-3-4-14-15(8-12)24-10-18-14/h2-5,8,10,13H,6-7,9H2,1H3/t13-/m1/s1
InChIKeyHEWZWDZOTXWUCO-CYBMUJFWSA-N
XLogP2.69
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethylphenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638646
(3-fluorophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638662
4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100627350
1H-indol-6-yl-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100627672
(3,5-dimethoxyphenyl)-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100626116
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90638686
[4-(diethylamino)phenyl]-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638827
1,3-benzothiazol-6-yl-(3-pyridin-2-yloxyazetidin-1-yl)methanone
CID 122247042
[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 100625527
[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-phenylmethanone
CID 72717309
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90638724
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone (CID 100625612) is 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone is Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc4ncsc4c3)C2)nn1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is HEWZWDZOTXWUCO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-2-5-16(20-19-11)23-13-6-7-21(9-13)17(22)12-3-4-14-15(8-12)24-10-18-14/h2-5,8,10,13H,6-7,9H2,1H3/t13-/m1/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 340.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100625612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).