1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone

C17H20N2O2S — CID 70762472

IUPAC1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3ncsc3c2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C17H20N2O2S/c1-11-8-19(9-17(11,21)13-3-2-4-13)16(20)12-5-6-14-15(7-12)22-10-18-14/h5-7,10-11,13,21H,2-4,8-9H2,1H3/t11-,17+/m1/s1
InChIKeyAIVAPOGPGICHEG-DIFFPNOSSA-N
MW316.43 g/mol
LogP2.92
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone

1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone (PubChem CID 70762472) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
PubChem CID70762472
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3ncsc3c2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C17H20N2O2S/c1-11-8-19(9-17(11,21)13-3-2-4-13)16(20)12-5-6-14-15(7-12)22-10-18-14/h5-7,10-11,13,21H,2-4,8-9H2,1H3/t11-,17+/m1/s1
InChIKeyAIVAPOGPGICHEG-DIFFPNOSSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
CID 72849140
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
(3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 78083993
1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
CID 126947149
1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146423

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone (CID 70762472) is 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc3ncsc3c2)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is AIVAPOGPGICHEG-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-8-19(9-17(11,21)13-3-2-4-13)16(20)12-5-6-14-15(7-12)22-10-18-14/h5-7,10-11,13,21H,2-4,8-9H2,1H3/t11-,17+/m1/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 316.43 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 70762472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).