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

C22H18F3N3O3S — CID 53393834

IUPACN-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide
SMILESCC(=O)N1CCc2cc(-c3nc(NC(=O)c4cccc(OC(F)(F)F)c4)sc3C)ccc21
InChIInChI=1S/C22H18F3N3O3S/c1-12-19(15-6-7-18-14(10-15)8-9-28(18)13(2)29)26-21(32-12)27-20(30)16-4-3-5-17(11-16)31-22(23,24)25/h3-7,10-11H,8-9H2,1-2H3,(H,26,27,30)
InChIKeyCCKMXITWXYQKLY-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.18
Rot. Bonds4

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

N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 53393834) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide
PubChem CID53393834
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC NameN-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide
SMILESCC(=O)N1CCc2cc(-c3nc(NC(=O)c4cccc(OC(F)(F)F)c4)sc3C)ccc21
InChIInChI=1S/C22H18F3N3O3S/c1-12-19(15-6-7-18-14(10-15)8-9-28(18)13(2)29)26-21(32-12)27-20(30)16-4-3-5-17(11-16)31-22(23,24)25/h3-7,10-11H,8-9H2,1-2H3,(H,26,27,30)
InChIKeyCCKMXITWXYQKLY-UHFFFAOYSA-N
XLogP5.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide (CID 53393834) is N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide is CC(=O)N1CCc2cc(-c3nc(NC(=O)c4cccc(OC(F)(F)F)c4)sc3C)ccc21.
What is the InChIKey of N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is CCKMXITWXYQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-12-19(15-6-7-18-14(10-15)8-9-28(18)13(2)29)26-21(32-12)27-20(30)16-4-3-5-17(11-16)31-22(23,24)25/h3-7,10-11H,8-9H2,1-2H3,(H,26,27,30).
What are the key properties of N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide?
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 461.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 53393834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).