1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide

C20H19BrN4O2S2 — CID 55813205

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)C1CCCN(C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C20H19BrN4O2S2/c21-14-7-8-17(22-10-14)24-19(27)13-4-3-9-25(11-13)18(26)12-28-20-23-15-5-1-2-6-16(15)29-20/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,22,24,27)
InChIKeyLLNUOJOLAYJRKU-UHFFFAOYSA-N
MW491.44 g/mol
LogP4.42
Rot. Bonds5

About 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide

1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 55813205) has the molecular formula C20H19BrN4O2S2 and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
PubChem CID55813205
Molecular FormulaC20H19BrN4O2S2
Molecular Weight491.44 g/mol
Exact Mass490.01
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)C1CCCN(C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C20H19BrN4O2S2/c21-14-7-8-17(22-10-14)24-19(27)13-4-3-9-25(11-13)18(26)12-28-20-23-15-5-1-2-6-16(15)29-20/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,22,24,27)
InChIKeyLLNUOJOLAYJRKU-UHFFFAOYSA-N
XLogP4.42
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
N-(5-bromo-2-pyridinyl)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 55930362
(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844
N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531033
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
N-(5-bromo-2-pyridinyl)-1-(piperidine-3-carbonyl)piperidine-3-carboxamide
CID 119856395
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide
CID 55931385
N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide
CID 55993827
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide (CID 55813205) is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide is O=C(Nc1ccc(Br)cn1)C1CCCN(C(=O)CSc2nc3ccccc3s2)C1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is LLNUOJOLAYJRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S2/c21-14-7-8-17(22-10-14)24-19(27)13-4-3-9-25(11-13)18(26)12-28-20-23-15-5-1-2-6-16(15)29-20/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,22,24,27).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide?
1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 55813205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).