N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

C12H16BrN3O3S — CID 47131087

IUPACN-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Br)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrN3O3S/c1-16(10-4-5-20(18,19)8-10)7-12(17)15-11-3-2-9(13)6-14-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15,17)
InChIKeyBKXMVJJLMXZXJH-UHFFFAOYSA-N
MW362.25 g/mol
LogP0.90
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (PubChem CID 47131087) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
PubChem CID47131087
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Br)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrN3O3S/c1-16(10-4-5-20(18,19)8-10)7-12(17)15-11-3-2-9(13)6-14-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15,17)
InChIKeyBKXMVJJLMXZXJH-UHFFFAOYSA-N
XLogP0.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60712565
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(5-bromo-2-pyridinyl)-2-[cyclopropyl(2-hydroxyethyl)amino]acetamide
CID 60510517
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113028710
N-(5-bromo-2-pyridinyl)-2-[cyclobutyl(2-hydroxyethyl)amino]acetamide
CID 102676743
N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 43648575
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (CID 47131087) is N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is CN(CC(=O)Nc1ccc(Br)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The InChIKey is BKXMVJJLMXZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-16(10-4-5-20(18,19)8-10)7-12(17)15-11-3-2-9(13)6-14-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15,17).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide has a molecular weight of 362.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is sourced from PubChem (CID 47131087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).