N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H23F3N6O5S — CID 22994083

IUPACN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)no3)s2)cc(OC)c1OC
InChIInChI=1S/C28H23F3N6O5S/c1-39-19-12-18(13-20(40-2)21(19)41-3)34-27-35-23(32)22(43-27)26-36-24(37-42-26)14-6-5-9-17(11-14)33-25(38)15-7-4-8-16(10-15)28(29,30)31/h4-13H,32H2,1-3H3,(H,33,38)(H,34,35)
InChIKeySJHRSDQWFAOIAJ-UHFFFAOYSA-N
MW612.59 g/mol
LogP6.48
Rot. Bonds9

About N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 22994083) has the molecular formula C28H23F3N6O5S and a molecular weight of 612.59 g/mol. Its IUPAC name is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID22994083
Molecular FormulaC28H23F3N6O5S
Molecular Weight612.59 g/mol
Exact Mass612.14
IUPAC NameN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)no3)s2)cc(OC)c1OC
InChIInChI=1S/C28H23F3N6O5S/c1-39-19-12-18(13-20(40-2)21(19)41-3)34-27-35-23(32)22(43-27)26-36-24(37-42-26)14-6-5-9-17(11-14)33-25(38)15-7-4-8-16(10-15)28(29,30)31/h4-13H,32H2,1-3H3,(H,33,38)(H,34,35)
InChIKeySJHRSDQWFAOIAJ-UHFFFAOYSA-N
XLogP6.48
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 22994083) is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)no3)s2)cc(OC)c1OC.
What is the InChIKey of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SJHRSDQWFAOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O5S/c1-39-19-12-18(13-20(40-2)21(19)41-3)34-27-35-23(32)22(43-27)26-36-24(37-42-26)14-6-5-9-17(11-14)33-25(38)15-7-4-8-16(10-15)28(29,30)31/h4-13H,32H2,1-3H3,(H,33,38)(H,34,35).
What are the key properties of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 612.59 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22994083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).