N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C20H17ClF3N5O4S — CID 140894719

About N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894719) has the molecular formula C20H17ClF3N5O4S and a molecular weight of 515.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894719
• Molecular Formula: C20H17ClF3N5O4S
• Molecular Weight: 515.90 g/mol
• Exact Mass: 515.06
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: O=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C20H17ClF3N5O4S/c21-15-9-14(3-4-16(15)22)29(20(30)28-5-7-34(31,32)8-6-28)11-13-2-1-12(10-25-13)18-26-27-19(33-18)17(23)24/h1-4,9-10,17H,5-8,11H2
• InChIKey: MECWAQACTPZTIB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 109.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.90
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894719) is N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is O=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is MECWAQACTPZTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O4S/c21-15-9-14(3-4-16(15)22)29(20(30)28-5-7-34(31,32)8-6-28)11-13-2-1-12(10-25-13)18-26-27-19(33-18)17(23)24/h1-4,9-10,17H,5-8,11H2.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 515.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).