[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

C23H25N3O3S2 — CID 47011502

IUPAC[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCCCC3c3nc4ccccc4s3)ccc21
InChIInChI=1S/C23H25N3O3S2/c1-31(28,29)26-14-6-7-16-15-17(11-12-19(16)26)23(27)25-13-5-4-9-20(25)22-24-18-8-2-3-10-21(18)30-22/h2-3,8,10-12,15,20H,4-7,9,13-14H2,1H3
InChIKeyKDFUCEWPNSQVSX-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.38
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (PubChem CID 47011502) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
PubChem CID47011502
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCCCC3c3nc4ccccc4s3)ccc21
InChIInChI=1S/C23H25N3O3S2/c1-31(28,29)26-14-6-7-16-15-17(11-12-19(16)26)23(27)25-13-5-4-9-20(25)22-24-18-8-2-3-10-21(18)30-22/h2-3,8,10-12,15,20H,4-7,9,13-14H2,1H3
InChIKeyKDFUCEWPNSQVSX-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 38607119
1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
CID 41190243
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 119435372
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119435371
2-[3-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 134048765
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (CID 47011502) is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is CS(=O)(=O)N1CCCc2cc(C(=O)N3CCCCC3c3nc4ccccc4s3)ccc21.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The InChIKey is KDFUCEWPNSQVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-31(28,29)26-14-6-7-16-15-17(11-12-19(16)26)23(27)25-13-5-4-9-20(25)22-24-18-8-2-3-10-21(18)30-22/h2-3,8,10-12,15,20H,4-7,9,13-14H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone has a molecular weight of 455.61 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is sourced from PubChem (CID 47011502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).