5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide

C13H17BrN2O3S — CID 52892977

IUPAC5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1cncc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-2-4-16(12-3-5-20(18,19)9-12)13(17)10-6-11(14)8-15-7-10/h6-8,12H,2-5,9H2,1H3/t12-/m1/s1
InChIKeyQPRVBBBKFYODSU-GFCCVEGCSA-N
MW361.26 g/mol
LogP1.88
Rot. Bonds4

About 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide

5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide (PubChem CID 52892977) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
PubChem CID52892977
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1cncc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-2-4-16(12-3-5-20(18,19)9-12)13(17)10-6-11(14)8-15-7-10/h6-8,12H,2-5,9H2,1H3/t12-/m1/s1
InChIKeyQPRVBBBKFYODSU-GFCCVEGCSA-N
XLogP1.88
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 78789197
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63859215
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109106538
5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide
CID 102872640
6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 55771012
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
5-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237342

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide (CID 52892977) is 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide is CCCN(C(=O)c1cncc(Br)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide?
The InChIKey is QPRVBBBKFYODSU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-2-4-16(12-3-5-20(18,19)9-12)13(17)10-6-11(14)8-15-7-10/h6-8,12H,2-5,9H2,1H3/t12-/m1/s1.
What are the key properties of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide?
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide has a molecular weight of 361.26 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 52892977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).