(3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

C25H22F3N3O2S — CID 92651751

IUPAC(3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C25H22F3N3O2S/c1-23(2)12-17-20(18(32)13-23)24(25(26,27)28,21(33)31(17)14-15-8-4-3-5-9-15)30-22-29-16-10-6-7-11-19(16)34-22/h3-11H,12-14H2,1-2H3,(H,29,30)/t24-/m1/s1
InChIKeyZZUDOOASJOIYMJ-XMMPIXPASA-N
MW485.53 g/mol
LogP5.69
Rot. Bonds4

About (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

(3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (PubChem CID 92651751) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.

Molecular Properties

Compound Name(3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
PubChem CID92651751
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name(3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C25H22F3N3O2S/c1-23(2)12-17-20(18(32)13-23)24(25(26,27)28,21(33)31(17)14-15-8-4-3-5-9-15)30-22-29-16-10-6-7-11-19(16)34-22/h3-11H,12-14H2,1-2H3,(H,29,30)/t24-/m1/s1
InChIKeyZZUDOOASJOIYMJ-XMMPIXPASA-N
XLogP5.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione with MolForge

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Related Compounds

N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222332
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]thiophene-2-carboxamide
CID 2223493
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-methylbenzenesulfonamide
CID 92651711
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-cyclohexylpropanamide
CID 2023554
N-[(3R)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide
CID 42578742
N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide
CID 2027460
3-cyclohexyl-N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]propanamide
CID 42578745
N-[6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4,5-trimethoxybenzamide
CID 46500732
N-[1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 46500704
3-(2-aminophenyl)-1-benzyl-3-hydroxy-6,6-dimethyl-5,7-dihydroindole-2,4-dione
CID 134840302
(5R)-5-(1,3-benzothiazol-2-ylamino)-3-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 2217204
N-[1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]cyclopropanecarboxamide
CID 46500720

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The IUPAC name of (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (CID 92651751) is (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.
What is the SMILES notation for (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The canonical SMILES for (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(Nc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The InChIKey is ZZUDOOASJOIYMJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-23(2)12-17-20(18(32)13-23)24(25(26,27)28,21(33)31(17)14-15-8-4-3-5-9-15)30-22-29-16-10-6-7-11-19(16)34-22/h3-11H,12-14H2,1-2H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
(3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione has a molecular weight of 485.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is sourced from PubChem (CID 92651751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).