N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide

C21H18FN3O2S — CID 134463447

IUPACN-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide
SMILESC#CCOc1cc(C(=O)NCc2ncc(C)cc2F)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C21H18FN3O2S/c1-4-5-27-17-8-15(7-16(9-17)21-25-11-14(3)28-21)20(26)24-12-19-18(22)6-13(2)10-23-19/h1,6-11H,5,12H2,2-3H3,(H,24,26)
InChIKeyISVVDRKQRYUMHL-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.90
Rot. Bonds6

About N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide

N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide (PubChem CID 134463447) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide
PubChem CID134463447
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide
SMILESC#CCOc1cc(C(=O)NCc2ncc(C)cc2F)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C21H18FN3O2S/c1-4-5-27-17-8-15(7-16(9-17)21-25-11-14(3)28-21)20(26)24-12-19-18(22)6-13(2)10-23-19/h1,6-11H,5,12H2,2-3H3,(H,24,26)
InChIKeyISVVDRKQRYUMHL-UHFFFAOYSA-N
XLogP3.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide?
The IUPAC name of N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide (CID 134463447) is N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide.
What is the SMILES notation for N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide?
The canonical SMILES for N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide is C#CCOc1cc(C(=O)NCc2ncc(C)cc2F)cc(-c2ncc(C)s2)c1.
What is the InChIKey of N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide?
The InChIKey is ISVVDRKQRYUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-4-5-27-17-8-15(7-16(9-17)21-25-11-14(3)28-21)20(26)24-12-19-18(22)6-13(2)10-23-19/h1,6-11H,5,12H2,2-3H3,(H,24,26).
What are the key properties of N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide?
N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide has a molecular weight of 395.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methyl-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-prop-2-ynoxybenzamide is sourced from PubChem (CID 134463447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).