N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide

C22H21ClFN3O3S — CID 121397669

About N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide

N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide (PubChem CID 121397669) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide
• PubChem CID: 121397669
• Molecular Formula: C22H21ClFN3O3S
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.10
• IUPAC Name: N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide
• SMILES: Cc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)NC(C)c3ncc(F)cc3Cl)c2)s1
• InChI: InChI=1S/C22H21ClFN3O3S/c1-12-9-26-22(31-12)15-5-14(6-18(7-15)30-17-3-4-29-11-17)21(28)27-13(2)20-19(23)8-16(24)10-25-20/h5-10,13,17H,3-4,11H2,1-2H3,(H,27,28)/t13?,17-/m1/s1
• InChIKey: YETTUNLUNMEXML-LRHAYUFXSA-N
• XLogP: 4.96
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?

The IUPAC name of N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide (CID 121397669) is N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide.

What is the SMILES notation for N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?

The canonical SMILES for N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide is Cc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)NC(C)c3ncc(F)cc3Cl)c2)s1.

What is the InChIKey of N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?

The InChIKey is YETTUNLUNMEXML-LRHAYUFXSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-12-9-26-22(31-12)15-5-14(6-18(7-15)30-17-3-4-29-11-17)21(28)27-13(2)20-19(23)8-16(24)10-25-20/h5-10,13,17H,3-4,11H2,1-2H3,(H,27,28)/t13?,17-/m1/s1.

What are the key properties of N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?

N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide has a molecular weight of 461.95 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 121397669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).