N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide

C22H21ClF4N4O4S — CID 134561673

About N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide (PubChem CID 134561673) has the molecular formula C22H21ClF4N4O4S and a molecular weight of 548.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide
• PubChem CID: 134561673
• Molecular Formula: C22H21ClF4N4O4S
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide
• SMILES: O=C(CN1CCS(O)(O)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H21ClF4N4O4S/c23-16-10-15(3-4-17(16)24)31(19(32)12-30-5-7-36(33,34)8-6-30)11-14-2-1-13(9-18(14)25)21-28-29-22(35-21)20(26)27/h1-4,9-10,20,33-34H,5-8,11-12H2
• InChIKey: HAKKLLVFHKJOEV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide (CID 134561673) is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide is O=C(CN1CCS(O)(O)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide?

The InChIKey is HAKKLLVFHKJOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O4S/c23-16-10-15(3-4-17(16)24)31(19(32)12-30-5-7-36(33,34)8-6-30)11-14-2-1-13(9-18(14)25)21-28-29-22(35-21)20(26)27/h1-4,9-10,20,33-34H,5-8,11-12H2.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide?

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide has a molecular weight of 548.95 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetamide is sourced from PubChem (CID 134561673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).