N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide

C22H21ClFN3O3S — CID 121397391

About N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 121397391) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide
• PubChem CID: 121397391
• Molecular Formula: C22H21ClFN3O3S
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.10
• IUPAC Name: N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide
• SMILES: Cc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)NCc3ncc(Cl)cc3F)c2)s1
• InChI: InChI=1S/C22H21ClFN3O3S/c1-13-9-27-22(31-13)15-5-14(6-18(7-15)30-12-17-3-2-4-29-17)21(28)26-11-20-19(24)8-16(23)10-25-20/h5-10,17H,2-4,11-12H2,1H3,(H,26,28)/t17-/m0/s1
• InChIKey: UTQWAUZOCBGCBP-KRWDZBQOSA-N
• XLogP: 4.79
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 121397391) is N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide.

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

The canonical SMILES for N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)NCc3ncc(Cl)cc3F)c2)s1.

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

The InChIKey is UTQWAUZOCBGCBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-13-9-27-22(31-13)15-5-14(6-18(7-15)30-12-17-3-2-4-29-17)21(28)26-11-20-19(24)8-16(23)10-25-20/h5-10,17H,2-4,11-12H2,1H3,(H,26,28)/t17-/m0/s1.

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

N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 461.95 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 121397391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).