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

C19H17BrN2OS — CID 8751869

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H17BrN2OS/c20-15-5-3-4-14(12-15)19(23)22-10-8-13(9-11-22)18-21-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2
InChIKeyHCUGBKOIEBNJIN-UHFFFAOYSA-N
MW401.33 g/mol
LogP5.08
Rot. Bonds2

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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone (PubChem CID 8751869) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
PubChem CID8751869
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H17BrN2OS/c20-15-5-3-4-14(12-15)19(23)22-10-8-13(9-11-22)18-21-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2
InChIKeyHCUGBKOIEBNJIN-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
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone
CID 17499712
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 21007836
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]thiophene-2-sulfonamide
CID 134061805
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 27782413

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone (CID 8751869) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
The InChIKey is HCUGBKOIEBNJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c20-15-5-3-4-14(12-15)19(23)22-10-8-13(9-11-22)18-21-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-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 [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone is sourced from PubChem (CID 8751869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).