2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide

C9H13BrN2OS — CID 107904478

IUPAC2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
SMILESCc1ncc(CN(C)C(=O)C(C)Br)s1
InChIInChI=1S/C9H13BrN2OS/c1-6(10)9(13)12(3)5-8-4-11-7(2)14-8/h4,6H,5H2,1-3H3
InChIKeyKGTIYMIQLIDGSS-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.19
Rot. Bonds3

About 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide

2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide (PubChem CID 107904478) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
PubChem CID107904478
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
SMILESCc1ncc(CN(C)C(=O)C(C)Br)s1
InChIInChI=1S/C9H13BrN2OS/c1-6(10)9(13)12(3)5-8-4-11-7(2)14-8/h4,6H,5H2,1-3H3
InChIKeyKGTIYMIQLIDGSS-UHFFFAOYSA-N
XLogP2.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The IUPAC name of 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide (CID 107904478) is 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The canonical SMILES for 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide is Cc1ncc(CN(C)C(=O)C(C)Br)s1.
What is the InChIKey of 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The InChIKey is KGTIYMIQLIDGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6(10)9(13)12(3)5-8-4-11-7(2)14-8/h4,6H,5H2,1-3H3.
What are the key properties of 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide has a molecular weight of 277.19 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide is sourced from PubChem (CID 107904478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).