4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide

C9H9BrN2OS — CID 164656619

IUPAC4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide
SMILESCC#CCCNC(=O)c1nscc1Br
InChIInChI=1S/C9H9BrN2OS/c1-2-3-4-5-11-9(13)8-7(10)6-14-12-8/h6H,4-5H2,1H3,(H,11,13)
InChIKeyKFCOWCOOCVJXDE-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.05
Rot. Bonds3

About 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide

4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide (PubChem CID 164656619) has the molecular formula C9H9BrN2OS and a molecular weight of 273.16 g/mol. Its IUPAC name is 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide
PubChem CID164656619
Molecular FormulaC9H9BrN2OS
Molecular Weight273.16 g/mol
Exact Mass271.96
IUPAC Name4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide
SMILESCC#CCCNC(=O)c1nscc1Br
InChIInChI=1S/C9H9BrN2OS/c1-2-3-4-5-11-9(13)8-7(10)6-14-12-8/h6H,4-5H2,1H3,(H,11,13)
InChIKeyKFCOWCOOCVJXDE-UHFFFAOYSA-N
XLogP2.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-(2-fluoroethyl)-1,2-thiazole-3-carboxamide
CID 164656626
4,5-dibromo-N-pent-3-ynylthiophene-2-carboxamide
CID 104581157
2,4-dibromo-N-pent-3-ynylbenzamide
CID 104581244
5-methyl-N-pent-3-ynylfuran-3-carboxamide
CID 114822799
6-fluoro-N-pent-3-ynylpyridine-2-carboxamide
CID 104581025
4-methyl-N-pent-3-ynyl-1,3-oxazole-5-carboxamide
CID 104581007
4-chloro-N-pent-3-ynylpyridine-3-carboxamide
CID 104581063
4-(aminomethyl)-N-pent-3-ynylbenzamide
CID 116644093
2-chloro-N-pent-3-ynylpyridine-4-carboxamide
CID 115977384
3-(dimethylamino)-N-pent-3-ynylbenzamide
CID 115977332
2-amino-2-(4-methylphenyl)-N-pent-3-ynylacetamide
CID 106312753
N-pent-3-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 104581121

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide?
The IUPAC name of 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide (CID 164656619) is 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide is CC#CCCNC(=O)c1nscc1Br.
What is the InChIKey of 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide?
The InChIKey is KFCOWCOOCVJXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2OS/c1-2-3-4-5-11-9(13)8-7(10)6-14-12-8/h6H,4-5H2,1H3,(H,11,13).
What are the key properties of 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide?
4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide has a molecular weight of 273.16 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 164656619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).