2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide

C18H12FN3OS — CID 122631598

IUPAC2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide
SMILESCc1nc(C#Cc2ccc(F)c(C(=O)Nc3cccnc3)c2)cs1
InChIInChI=1S/C18H12FN3OS/c1-12-21-15(11-24-12)6-4-13-5-7-17(19)16(9-13)18(23)22-14-3-2-8-20-10-14/h2-3,5,7-11H,1H3,(H,22,23)
InChIKeyPHRKBBLWXYVGDL-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.64
Rot. Bonds2

About 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide

2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide (PubChem CID 122631598) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide
PubChem CID122631598
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide
SMILESCc1nc(C#Cc2ccc(F)c(C(=O)Nc3cccnc3)c2)cs1
InChIInChI=1S/C18H12FN3OS/c1-12-21-15(11-24-12)6-4-13-5-7-17(19)16(9-13)18(23)22-14-3-2-8-20-10-14/h2-3,5,7-11H,1H3,(H,22,23)
InChIKeyPHRKBBLWXYVGDL-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide
CID 122631144
2-fluoro-N-pyridin-3-yl-5-sulfanylbenzamide
CID 107019647
N-(4-fluorophenyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzamide
CID 122631402
2-(2,6-difluorophenyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 90286701
cis-(1S,3R)-3-[[4-fluoro-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392256
1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
CID 155337361
2-bromo-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 141426406
5-[(3-bromobenzoyl)amino]-2-fluoro-N-pyridin-3-ylbenzamide
CID 68847958
2-[(2-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 30334935
5-chloro-2-iodo-N-pyridin-3-ylbenzamide
CID 47188812
5-fluoro-2-methoxy-N-pyridin-3-ylbenzamide
CID 34947016
N-[3-[(5-chloro-2-fluorobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188175

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide (CID 122631598) is 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide is Cc1nc(C#Cc2ccc(F)c(C(=O)Nc3cccnc3)c2)cs1.
What is the InChIKey of 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide?
The InChIKey is PHRKBBLWXYVGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c1-12-21-15(11-24-12)6-4-13-5-7-17(19)16(9-13)18(23)22-14-3-2-8-20-10-14/h2-3,5,7-11H,1H3,(H,22,23).
What are the key properties of 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide?
2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide has a molecular weight of 337.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 122631598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).