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

C8H7BrN2OS — CID 126988210

IUPAC3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide
SMILESCc1ncc(CNC(=O)C#CBr)s1
InChIInChI=1S/C8H7BrN2OS/c1-6-10-4-7(13-6)5-11-8(12)2-3-9/h4H,5H2,1H3,(H,11,12)
InChIKeyJZMLPZURDZLHDE-UHFFFAOYSA-N
MW259.13 g/mol
LogP1.42
Rot. Bonds2

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

3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide (PubChem CID 126988210) has the molecular formula C8H7BrN2OS and a molecular weight of 259.13 g/mol. Its IUPAC name is 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide
PubChem CID126988210
Molecular FormulaC8H7BrN2OS
Molecular Weight259.13 g/mol
Exact Mass257.95
IUPAC Name3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide
SMILESCc1ncc(CNC(=O)C#CBr)s1
InChIInChI=1S/C8H7BrN2OS/c1-6-10-4-7(13-6)5-11-8(12)2-3-9/h4H,5H2,1H3,(H,11,12)
InChIKeyJZMLPZURDZLHDE-UHFFFAOYSA-N
XLogP1.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250
3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 86825746
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 39855026
1-ethyl-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 115604557
propan-2-yl N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamate
CID 116654769
2-(4-bromophenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 39855034
5-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
CID 39855027
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 79023293
2-amino-3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide;dihydrochloride
CID 119861837
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 61280444
6-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 66462161
2-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 78916971

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide (CID 126988210) is 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide is Cc1ncc(CNC(=O)C#CBr)s1.
What is the InChIKey of 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide?
The InChIKey is JZMLPZURDZLHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2OS/c1-6-10-4-7(13-6)5-11-8(12)2-3-9/h4H,5H2,1H3,(H,11,12).
What are the key properties of 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide?
3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide has a molecular weight of 259.13 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide is sourced from PubChem (CID 126988210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).