N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide

C23H21F5N4O3S — CID 145423022

IUPACN-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide
SMILESCC(F)(F)c1nc(-c2ccc(CN(C(=O)C3CCS(=O)CC3)c3cccc(C(F)(F)F)c3)nc2)no1
InChIInChI=1S/C23H21F5N4O3S/c1-22(24,25)21-30-19(31-35-21)15-5-6-17(29-12-15)13-32(20(33)14-7-9-36(34)10-8-14)18-4-2-3-16(11-18)23(26,27)28/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyGVFYZVPUVYETOV-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.95
Rot. Bonds6

About N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide

N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide (PubChem CID 145423022) has the molecular formula C23H21F5N4O3S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide
PubChem CID145423022
Molecular FormulaC23H21F5N4O3S
Molecular Weight528.50 g/mol
Exact Mass528.13
IUPAC NameN-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide
SMILESCC(F)(F)c1nc(-c2ccc(CN(C(=O)C3CCS(=O)CC3)c3cccc(C(F)(F)F)c3)nc2)no1
InChIInChI=1S/C23H21F5N4O3S/c1-22(24,25)21-30-19(31-35-21)15-5-6-17(29-12-15)13-32(20(33)14-7-9-36(34)10-8-14)18-4-2-3-16(11-18)23(26,27)28/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyGVFYZVPUVYETOV-UHFFFAOYSA-N
XLogP4.95
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide?
The IUPAC name of N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide (CID 145423022) is N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide.
What is the SMILES notation for N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide?
The canonical SMILES for N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide is CC(F)(F)c1nc(-c2ccc(CN(C(=O)C3CCS(=O)CC3)c3cccc(C(F)(F)F)c3)nc2)no1.
What is the InChIKey of N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide?
The InChIKey is GVFYZVPUVYETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3S/c1-22(24,25)21-30-19(31-35-21)15-5-6-17(29-12-15)13-32(20(33)14-7-9-36(34)10-8-14)18-4-2-3-16(11-18)23(26,27)28/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide?
N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]thiane-4-carboxamide is sourced from PubChem (CID 145423022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).