(2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone

C12H16BrN3OS — CID 114236465

IUPAC(2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2cc(N)ncc2Br)CC1
InChIInChI=1S/C12H16BrN3OS/c1-18-8-2-4-16(5-3-8)12(17)9-6-11(14)15-7-10(9)13/h6-8H,2-5H2,1H3,(H2,14,15)
InChIKeyHZBZBZHOFNCVJZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.39
Rot. Bonds2

About (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone

(2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone (PubChem CID 114236465) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone
PubChem CID114236465
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name(2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2cc(N)ncc2Br)CC1
InChIInChI=1S/C12H16BrN3OS/c1-18-8-2-4-16(5-3-8)12(17)9-6-11(14)15-7-10(9)13/h6-8H,2-5H2,1H3,(H2,14,15)
InChIKeyHZBZBZHOFNCVJZ-UHFFFAOYSA-N
XLogP2.39
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dibromophenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114237331
(2-amino-5-bromo-4-pyridinyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114194040
(2-amino-5-bromo-4-pyridinyl)-(2-ethylmorpholin-4-yl)methanone
CID 114193900
(4-amino-1-methylpyrazol-5-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114236470
[2,5-dibromo-4-(4-methylpiperidine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 30478701
2-amino-5-bromo-N-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-4-carboxamide
CID 114194096
(4-fluoro-2-hydroxyphenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114237427
(2-amino-5-chloro-4-pyridinyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 114923213
[5-(methylamino)pyrazin-2-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114238348
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557477
(2-amino-5-chloro-4-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114923992

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone?
The IUPAC name of (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone (CID 114236465) is (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone is CSC1CCN(C(=O)c2cc(N)ncc2Br)CC1.
What is the InChIKey of (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone?
The InChIKey is HZBZBZHOFNCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-18-8-2-4-16(5-3-8)12(17)9-6-11(14)15-7-10(9)13/h6-8H,2-5H2,1H3,(H2,14,15).
What are the key properties of (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone?
(2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone has a molecular weight of 330.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-4-pyridinyl)-(4-methylsulfanylpiperidin-1-yl)methanone is sourced from PubChem (CID 114236465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).