[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C23H25N3O3S2 — CID 51672329

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H25N3O3S2/c1-31(28,29)26-15-17-8-3-2-7-16(17)13-20(26)23(27)25-12-6-9-18(14-25)22-24-19-10-4-5-11-21(19)30-22/h2-5,7-8,10-11,18,20H,6,9,12-15H2,1H3/t18-,20-/m0/s1
InChIKeySOMGZEZHNNPYSH-ICSRJNTNSA-N
MW455.61 g/mol
LogP3.39
Rot. Bonds3

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 51672329) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID51672329
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H25N3O3S2/c1-31(28,29)26-15-17-8-3-2-7-16(17)13-20(26)23(27)25-12-6-9-18(14-25)22-24-19-10-4-5-11-21(19)30-22/h2-5,7-8,10-11,18,20H,6,9,12-15H2,1H3/t18-,20-/m0/s1
InChIKeySOMGZEZHNNPYSH-ICSRJNTNSA-N
XLogP3.39
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 26002541
(5R)-5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 9234582
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 9429290
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9388934
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27782516
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 42907208

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 51672329) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is SOMGZEZHNNPYSH-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-31(28,29)26-15-17-8-3-2-7-16(17)13-20(26)23(27)25-12-6-9-18(14-25)22-24-19-10-4-5-11-21(19)30-22/h2-5,7-8,10-11,18,20H,6,9,12-15H2,1H3/t18-,20-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 455.61 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 51672329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).