N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide

C22H18F3N3O3S — CID 53347940

IUPACN-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide
SMILESCCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cccc(OC(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C22H18F3N3O3S/c1-2-19(29)28-9-8-14-10-13(6-7-18(14)28)17-12-32-21(26-17)27-20(30)15-4-3-5-16(11-15)31-22(23,24)25/h3-7,10-12H,2,8-9H2,1H3,(H,26,27,30)
InChIKeyVGQPRUIQYOAXKO-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.26
Rot. Bonds5

About N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide

N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 53347940) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide
PubChem CID53347940
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC NameN-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide
SMILESCCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cccc(OC(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C22H18F3N3O3S/c1-2-19(29)28-9-8-14-10-13(6-7-18(14)28)17-12-32-21(26-17)27-20(30)15-4-3-5-16(11-15)31-22(23,24)25/h3-7,10-12H,2,8-9H2,1H3,(H,26,27,30)
InChIKeyVGQPRUIQYOAXKO-UHFFFAOYSA-N
XLogP5.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide (CID 53347940) is N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide is CCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cccc(OC(F)(F)F)c4)n3)ccc21.
What is the InChIKey of N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is VGQPRUIQYOAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-2-19(29)28-9-8-14-10-13(6-7-18(14)28)17-12-32-21(26-17)27-20(30)15-4-3-5-16(11-15)31-22(23,24)25/h3-7,10-12H,2,8-9H2,1H3,(H,26,27,30).
What are the key properties of N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 461.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 53347940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).