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

C22H21ClFN3O3S — CID 175824985

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

2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 175824985) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
• PubChem CID: 175824985
• Molecular Formula: C22H21ClFN3O3S
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.10
• IUPAC Name: 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
• SMILES: Cc1cnc(-c2cc(O[C@H]3CCOC3)cc(C(N)=O)c2C(C)c2ncc(F)cc2Cl)s1
• InChI: InChI=1S/C22H21ClFN3O3S/c1-11-8-27-22(31-11)17-7-15(30-14-3-4-29-10-14)6-16(21(25)28)19(17)12(2)20-18(23)5-13(24)9-26-20/h5-9,12,14H,3-4,10H2,1-2H3,(H2,25,28)/t12?,14-/m0/s1
• InChIKey: NBKVSFZNYIRFMI-PYMCNQPYSA-N
• XLogP: 4.72
• TPSA: 87.33 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	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 175824985) is 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.

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

The canonical SMILES for 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is Cc1cnc(-c2cc(O[C@H]3CCOC3)cc(C(N)=O)c2C(C)c2ncc(F)cc2Cl)s1.

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

The InChIKey is NBKVSFZNYIRFMI-PYMCNQPYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-11-8-27-22(31-11)17-7-15(30-14-3-4-29-10-14)6-16(21(25)28)19(17)12(2)20-18(23)5-13(24)9-26-20/h5-9,12,14H,3-4,10H2,1-2H3,(H2,25,28)/t12?,14-/m0/s1.

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

2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 461.95 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 175824985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).