4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C14H12FN3OS — CID 60821186

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(C#CCN)cc2F)s1
InChIInChI=1S/C14H12FN3OS/c1-9-8-17-14(20-9)18-13(19)11-5-4-10(3-2-6-16)7-12(11)15/h4-5,7-8H,6,16H2,1H3,(H,17,18,19)
InChIKeyLQXSHXFTYOEZLW-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.15
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 60821186) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID60821186
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(C#CCN)cc2F)s1
InChIInChI=1S/C14H12FN3OS/c1-9-8-17-14(20-9)18-13(19)11-5-4-10(3-2-6-16)7-12(11)15/h4-5,7-8H,6,16H2,1H3,(H,17,18,19)
InChIKeyLQXSHXFTYOEZLW-UHFFFAOYSA-N
XLogP2.15
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 79770175
4-(3-aminoprop-1-ynyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-fluorobenzamide
CID 65482558
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 107595348
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide
CID 62510665
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 60822421
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 62902537
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 60815511
4-fluoro-2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 103829649
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
5-amino-2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 61092626
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
CID 114913806

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 60821186) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(C#CCN)cc2F)s1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is LQXSHXFTYOEZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-9-8-17-14(20-9)18-13(19)11-5-4-10(3-2-6-16)7-12(11)15/h4-5,7-8H,6,16H2,1H3,(H,17,18,19).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 289.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 60821186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).