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

C25H29F2N7O4S — CID 140894577

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

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894577) has the molecular formula C25H29F2N7O4S and a molecular weight of 561.62 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894577
• Molecular Formula: C25H29F2N7O4S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: CN1CCN(c2cccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cn3)C(=O)N3CCS(=O)(=O)CC3)c2)CC1
• InChI: InChI=1S/C25H29F2N7O4S/c1-31-7-9-32(10-8-31)20-3-2-4-21(15-20)34(25(35)33-11-13-39(36,37)14-12-33)17-19-6-5-18(16-28-19)23-29-30-24(38-23)22(26)27/h2-6,15-16,22H,7-14,17H2,1H3
• InChIKey: IHMHINYTGCLNTC-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 115.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894577) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CN1CCN(c2cccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cn3)C(=O)N3CCS(=O)(=O)CC3)c2)CC1.

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

The InChIKey is IHMHINYTGCLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O4S/c1-31-7-9-32(10-8-31)20-3-2-4-21(15-20)34(25(35)33-11-13-39(36,37)14-12-33)17-19-6-5-18(16-28-19)23-29-30-24(38-23)22(26)27/h2-6,15-16,22H,7-14,17H2,1H3.

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

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).