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

C19H17BrN2OS — CID 26755514

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C19H17BrN2OS/c20-15-7-3-5-13(11-15)19(23)22-10-4-6-14(12-22)18-21-16-8-1-2-9-17(16)24-18/h1-3,5,7-9,11,14H,4,6,10,12H2/t14-/m0/s1
InChIKeyDPVNSMYJHKDOTI-AWEZNQCLSA-N
MW401.33 g/mol
LogP5.08
Rot. Bonds2

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

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone (PubChem CID 26755514) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
PubChem CID26755514
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C19H17BrN2OS/c20-15-7-3-5-13(11-15)19(23)22-10-4-6-14(12-22)18-21-16-8-1-2-9-17(16)24-18/h1-3,5,7-9,11,14H,4,6,10,12H2/t14-/m0/s1
InChIKeyDPVNSMYJHKDOTI-AWEZNQCLSA-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

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]urea
CID 9223949
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232722
3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232715
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 42883710
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone (CID 26755514) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
The InChIKey is DPVNSMYJHKDOTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c20-15-7-3-5-13(11-15)19(23)22-10-4-6-14(12-22)18-21-16-8-1-2-9-17(16)24-18/h1-3,5,7-9,11,14H,4,6,10,12H2/t14-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone?
[(3S)-3-(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 [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone is sourced from PubChem (CID 26755514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).