5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide

C23H20F2N4O3S — CID 44610366

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide
SMILESCc1noc(-c2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)cc2)n1
InChIInChI=1S/C23H20F2N4O3S/c1-11-27-21(32-29-11)12-4-6-14(7-5-12)28-22-15(20(26)30)10-18(33-22)19-16(24)8-13(9-17(19)25)23(2,3)31/h4-10,28,31H,1-3H3,(H2,26,30)
InChIKeyURIIOVQEZAOTGR-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.12
Rot. Bonds6

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide (PubChem CID 44610366) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide
PubChem CID44610366
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide
SMILESCc1noc(-c2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)cc2)n1
InChIInChI=1S/C23H20F2N4O3S/c1-11-27-21(32-29-11)12-4-6-14(7-5-12)28-22-15(20(26)30)10-18(33-22)19-16(24)8-13(9-17(19)25)23(2,3)31/h4-10,28,31H,1-3H3,(H2,26,30)
InChIKeyURIIOVQEZAOTGR-UHFFFAOYSA-N
XLogP5.12
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide (CID 44610366) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide is Cc1noc(-c2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)cc2)n1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide?
The InChIKey is URIIOVQEZAOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-11-27-21(32-29-11)12-4-6-14(7-5-12)28-22-15(20(26)30)10-18(33-22)19-16(24)8-13(9-17(19)25)23(2,3)31/h4-10,28,31H,1-3H3,(H2,26,30).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carboxamide is sourced from PubChem (CID 44610366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).