N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide

C20H14F3N3O2S — CID 39073636

IUPACN-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N1CCc2ccc(-c3csc(NC(=O)c4ccc(F)c(F)c4F)n3)cc21
InChIInChI=1S/C20H14F3N3O2S/c1-10(27)26-7-6-11-2-3-12(8-16(11)26)15-9-29-20(24-15)25-19(28)13-4-5-14(21)18(23)17(13)22/h2-5,8-9H,6-7H2,1H3,(H,24,25,28)
InChIKeyGVWSSXLTAVTEPQ-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.39
Rot. Bonds3

About N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide

N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide (PubChem CID 39073636) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide
PubChem CID39073636
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC NameN-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N1CCc2ccc(-c3csc(NC(=O)c4ccc(F)c(F)c4F)n3)cc21
InChIInChI=1S/C20H14F3N3O2S/c1-10(27)26-7-6-11-2-3-12(8-16(11)26)15-9-29-20(24-15)25-19(28)13-4-5-14(21)18(23)17(13)22/h2-5,8-9H,6-7H2,1H3,(H,24,25,28)
InChIKeyGVWSSXLTAVTEPQ-UHFFFAOYSA-N
XLogP4.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-3-fluorobenzamide
CID 39073454
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 39073463
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-3,4-dichlorobenzamide
CID 39073469
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 39073479
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 39073433
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 39073464
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 39073559
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1458222
2,4-difluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 7915677
2-fluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4089252
2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858330
3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 3226579

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide (CID 39073636) is N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide is CC(=O)N1CCc2ccc(-c3csc(NC(=O)c4ccc(F)c(F)c4F)n3)cc21.
What is the InChIKey of N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide?
The InChIKey is GVWSSXLTAVTEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-10(27)26-7-6-11-2-3-12(8-16(11)26)15-9-29-20(24-15)25-19(28)13-4-5-14(21)18(23)17(13)22/h2-5,8-9H,6-7H2,1H3,(H,24,25,28).
What are the key properties of N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide?
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide has a molecular weight of 417.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 39073636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).