[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

C25H29N3O3S2 — CID 40797596

IUPAC[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C25H29N3O3S2/c1-18-11-12-20(33(30,31)28-14-5-2-6-15-28)16-21(18)25(29)27-13-7-8-19(17-27)24-26-22-9-3-4-10-23(22)32-24/h3-4,9-12,16,19H,2,5-8,13-15,17H2,1H3/t19-/m1/s1
InChIKeySEHZNJKVYTUELW-LJQANCHMSA-N
MW483.66 g/mol
LogP4.80
Rot. Bonds4

About [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 40797596) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID40797596
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C25H29N3O3S2/c1-18-11-12-20(33(30,31)28-14-5-2-6-15-28)16-21(18)25(29)27-13-7-8-19(17-27)24-26-22-9-3-4-10-23(22)32-24/h3-4,9-12,16,19H,2,5-8,13-15,17H2,1H3/t19-/m1/s1
InChIKeySEHZNJKVYTUELW-LJQANCHMSA-N
XLogP4.80
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534
3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 26713373
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55329074
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 41259886
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (CID 40797596) is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is SEHZNJKVYTUELW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-18-11-12-20(33(30,31)28-14-5-2-6-15-28)16-21(18)25(29)27-13-7-8-19(17-27)24-26-22-9-3-4-10-23(22)32-24/h3-4,9-12,16,19H,2,5-8,13-15,17H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 483.66 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 40797596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).