N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide

C14H12FN3OS — CID 62510665

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ncc(C#CCN)s2)c1
InChIInChI=1S/C14H12FN3OS/c1-9-4-5-12(15)11(7-9)13(19)18-14-17-8-10(20-14)3-2-6-16/h4-5,7-8H,6,16H2,1H3,(H,17,18,19)
InChIKeyKHWMUGLNGJCHOP-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.15
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide (PubChem CID 62510665) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide
PubChem CID62510665
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ncc(C#CCN)s2)c1
InChIInChI=1S/C14H12FN3OS/c1-9-4-5-12(15)11(7-9)13(19)18-14-17-8-10(20-14)3-2-6-16/h4-5,7-8H,6,16H2,1H3,(H,17,18,19)
InChIKeyKHWMUGLNGJCHOP-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

5-chloro-2-fluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60801881
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 60800833
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,5-dimethylpyrrole-2-carboxamide
CID 60803723
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
CID 107963974
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 54922723
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 60821186
2-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 60805098
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 55050505
2,6-difluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzamide
CID 82798665
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 102922451
2-fluoro-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 79770175
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404165

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide (CID 62510665) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)Nc2ncc(C#CCN)s2)c1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide?
The InChIKey is KHWMUGLNGJCHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-9-4-5-12(15)11(7-9)13(19)18-14-17-8-10(20-14)3-2-6-16/h4-5,7-8H,6,16H2,1H3,(H,17,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide 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 N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 62510665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).