6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole

C17H22BrN3S — CID 66905916

IUPAC6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole
SMILESBrc1ccc2nc(N3CCC[C@H](N4CCCCC4)C3)sc2c1
InChIInChI=1S/C17H22BrN3S/c18-13-6-7-15-16(11-13)22-17(19-15)21-10-4-5-14(12-21)20-8-2-1-3-9-20/h6-7,11,14H,1-5,8-10,12H2/t14-/m0/s1
InChIKeyKIIFOCGCRUYTFQ-AWEZNQCLSA-N
MW380.36 g/mol
LogP4.51
Rot. Bonds2

About 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole

6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole (PubChem CID 66905916) has the molecular formula C17H22BrN3S and a molecular weight of 380.36 g/mol. Its IUPAC name is 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole
PubChem CID66905916
Molecular FormulaC17H22BrN3S
Molecular Weight380.36 g/mol
Exact Mass379.07
IUPAC Name6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole
SMILESBrc1ccc2nc(N3CCC[C@H](N4CCCCC4)C3)sc2c1
InChIInChI=1S/C17H22BrN3S/c18-13-6-7-15-16(11-13)22-17(19-15)21-10-4-5-14(12-21)20-8-2-1-3-9-20/h6-7,11,14H,1-5,8-10,12H2/t14-/m0/s1
InChIKeyKIIFOCGCRUYTFQ-AWEZNQCLSA-N
XLogP4.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
CID 23728788
1-(6-bromo-1,3-benzothiazol-2-yl)azetidin-3-ol
CID 66906067
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
(4-cyclohexylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90611834
6-bromo-2-piperazin-1-yl-1,3-benzothiazole
CID 42281675
6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid
CID 66905757
2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one
CID 66905638
N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 171997949
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716
N-[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide
CID 172892678
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole (CID 66905916) is 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole is Brc1ccc2nc(N3CCC[C@H](N4CCCCC4)C3)sc2c1.
What is the InChIKey of 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole?
The InChIKey is KIIFOCGCRUYTFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22BrN3S/c18-13-6-7-15-16(11-13)22-17(19-15)21-10-4-5-14(12-21)20-8-2-1-3-9-20/h6-7,11,14H,1-5,8-10,12H2/t14-/m0/s1.
What are the key properties of 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole?
6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole has a molecular weight of 380.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 66905916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).