1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C22H23N3O2S — CID 176799678

IUPAC1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc2scnc2c1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C22H23N3O2S/c26-20-13-25(22(27)16-5-6-21-18(11-16)23-14-28-21)10-8-19(20)24-9-7-15-3-1-2-4-17(15)12-24/h1-6,11,14,19-20,26H,7-10,12-13H2/t19-,20-/m0/s1
InChIKeyDSUOVJRNPCXCNB-PMACEKPBSA-N
MW393.51 g/mol
LogP2.93
Rot. Bonds2

About 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 176799678) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID176799678
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc2scnc2c1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C22H23N3O2S/c26-20-13-25(22(27)16-5-6-21-18(11-16)23-14-28-21)10-8-19(20)24-9-7-15-3-1-2-4-17(15)12-24/h1-6,11,14,19-20,26H,7-10,12-13H2/t19-,20-/m0/s1
InChIKeyDSUOVJRNPCXCNB-PMACEKPBSA-N
XLogP2.93
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 176799648
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 176799603
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 176799655
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
CID 176799617
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]methanone
CID 163741347
1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 166070864
(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156502940
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568
1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
CID 162745095
8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 156502773
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone
CID 156517668

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 176799678) is 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is O=C(c1ccc2scnc2c1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is DSUOVJRNPCXCNB-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-20-13-25(22(27)16-5-6-21-18(11-16)23-14-28-21)10-8-19(20)24-9-7-15-3-1-2-4-17(15)12-24/h1-6,11,14,19-20,26H,7-10,12-13H2/t19-,20-/m0/s1.
What are the key properties of 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 393.51 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 176799678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).