[5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C12H16BrN3O2S — CID 146131648

IUPAC[5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCN(C)c1ncc(Br)cc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H16BrN3O2S/c1-15(2)11-10(7-9(13)8-14-11)12(17)16-3-5-19(18)6-4-16/h7-8H,3-6H2,1-2H3
InChIKeyLPKADYSHXOCRNZ-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.11
Rot. Bonds2

About [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 146131648) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID146131648
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name[5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCN(C)c1ncc(Br)cc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H16BrN3O2S/c1-15(2)11-10(7-9(13)8-14-11)12(17)16-3-5-19(18)6-4-16/h7-8H,3-6H2,1-2H3
InChIKeyLPKADYSHXOCRNZ-UHFFFAOYSA-N
XLogP1.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-chloro-4-pyridinyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 100628534
(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56826294
1-[5-bromo-2-(dimethylamino)pyridine-3-carbonyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86947533
(2,5-dibromo-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 74787778
(4-chloro-6-methyl-3-pyridinyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81226375
(2,5-dibromo-3-pyridinyl)-piperidin-1-ylmethanone
CID 74787779
propan-2-yl 5-bromo-2-(dimethylamino)pyridine-3-carboxylate
CID 133054467
5-bromo-2-[cyclopropyl(methyl)amino]pyridine-3-carboxylic acid
CID 62000742
[6-methyl-4-(methylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81243142
(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 168678080
(2-amino-5-bromo-3-pyridinyl)-(4-ethylpiperidin-1-yl)methanone
CID 62185337
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 146131648) is [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is CN(C)c1ncc(Br)cc1C(=O)N1CCS(=O)CC1.
What is the InChIKey of [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is LPKADYSHXOCRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-15(2)11-10(7-9(13)8-14-11)12(17)16-3-5-19(18)6-4-16/h7-8H,3-6H2,1-2H3.
What are the key properties of [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 346.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(dimethylamino)-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 146131648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).