[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone

C19H17BrN2OS — CID 16857587

IUPAC[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H17BrN2OS/c20-15-9-7-13(8-10-15)19(23)22-11-3-4-14(12-22)18-21-16-5-1-2-6-17(16)24-18/h1-2,5-10,14H,3-4,11-12H2
InChIKeyAUEGBCASXVAIGP-UHFFFAOYSA-N
MW401.33 g/mol
LogP5.08
Rot. Bonds2

About [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone (PubChem CID 16857587) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
PubChem CID16857587
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H17BrN2OS/c20-15-9-7-13(8-10-15)19(23)22-11-3-4-14(12-22)18-21-16-5-1-2-6-17(16)24-18/h1-2,5-10,14H,3-4,11-12H2
InChIKeyAUEGBCASXVAIGP-UHFFFAOYSA-N
XLogP5.08
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 41184498
[(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]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 72874396

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone (CID 16857587) is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is AUEGBCASXVAIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c20-15-9-7-13(8-10-15)19(23)22-11-3-4-14(12-22)18-21-16-5-1-2-6-17(16)24-18/h1-2,5-10,14H,3-4,11-12H2.
What are the key properties of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone?
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone has a molecular weight of 401.33 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 16857587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).