1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C26H24F3N5O4S — CID 167496957

IUPAC1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(C2NN=C(C(F)(F)F)O2)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H24F3N5O4S/c27-26(28,29)24-32-31-23(38-24)20-5-3-18(4-6-20)17-34(25(35)33-12-14-39(36,37)15-13-33)22-9-7-19(8-10-22)21-2-1-11-30-16-21/h1-11,16,23,31H,12-15,17H2
InChIKeyYQCKHSQOHKZUDX-UHFFFAOYSA-N
MW559.57 g/mol
LogP4.10
Rot. Bonds5

About 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 167496957) has the molecular formula C26H24F3N5O4S and a molecular weight of 559.57 g/mol. Its IUPAC name is 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
PubChem CID167496957
Molecular FormulaC26H24F3N5O4S
Molecular Weight559.57 g/mol
Exact Mass559.15
IUPAC Name1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(C2NN=C(C(F)(F)F)O2)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H24F3N5O4S/c27-26(28,29)24-32-31-23(38-24)20-5-3-18(4-6-20)17-34(25(35)33-12-14-39(36,37)15-13-33)22-9-7-19(8-10-22)21-2-1-11-30-16-21/h1-11,16,23,31H,12-15,17H2
InChIKeyYQCKHSQOHKZUDX-UHFFFAOYSA-N
XLogP4.10
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 167496957) is 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is O=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(C2NN=C(C(F)(F)F)O2)cc1)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is YQCKHSQOHKZUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4S/c27-26(28,29)24-32-31-23(38-24)20-5-3-18(4-6-20)17-34(25(35)33-12-14-39(36,37)15-13-33)22-9-7-19(8-10-22)21-2-1-11-30-16-21/h1-11,16,23,31H,12-15,17H2.
What are the key properties of 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 559.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4-pyridin-3-ylphenyl)-N-[[4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 167496957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).