5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one

C25H22F3N3O2S — CID 89344504

IUPAC5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
SMILESCC(O)C#Cc1nc(NCCCc2ccc(C(F)(F)F)cc2)sc1-c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C25H22F3N3O2S/c1-15(32)4-10-21-23(17-7-11-20-18(13-17)14-22(33)30-20)34-24(31-21)29-12-2-3-16-5-8-19(9-6-16)25(26,27)28/h5-9,11,13,15,32H,2-3,12,14H2,1H3,(H,29,31)(H,30,33)
InChIKeyIAVDRMDXSAVDBL-UHFFFAOYSA-N
MW485.53 g/mol
LogP5.10
Rot. Bonds6

About 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one

5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one (PubChem CID 89344504) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
PubChem CID89344504
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
SMILESCC(O)C#Cc1nc(NCCCc2ccc(C(F)(F)F)cc2)sc1-c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C25H22F3N3O2S/c1-15(32)4-10-21-23(17-7-11-20-18(13-17)14-22(33)30-20)34-24(31-21)29-12-2-3-16-5-8-19(9-6-16)25(26,27)28/h5-9,11,13,15,32H,2-3,12,14H2,1H3,(H,29,31)(H,30,33)
InChIKeyIAVDRMDXSAVDBL-UHFFFAOYSA-N
XLogP5.10
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 74080228
5-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 87647509
5-[5-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,2,4-thiadiazol-3-yl]-1,3-dihydroindol-2-one
CID 67062627
3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one
CID 71035587
5-[(Z)-2-amino-3-methoxy-1-[1-[3-[4-(trifluoromethyl)phenyl]propylamino]ethenylsulfanyl]prop-1-enyl]-1,3-dihydroindol-2-one
CID 67966209
5-[2-(butylamino)-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one
CID 9343622
2-(2-oxo-1,3-dihydroindol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110768191
tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67062636
6-methyl-N-[3-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]propyl]pyridine-3-carboxamide
CID 138674590
5-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one
CID 9343328
6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
CID 87647766
5-[2-[[(2R)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 87657484

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one (CID 89344504) is 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one is CC(O)C#Cc1nc(NCCCc2ccc(C(F)(F)F)cc2)sc1-c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
The InChIKey is IAVDRMDXSAVDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-15(32)4-10-21-23(17-7-11-20-18(13-17)14-22(33)30-20)34-24(31-21)29-12-2-3-16-5-8-19(9-6-16)25(26,27)28/h5-9,11,13,15,32H,2-3,12,14H2,1H3,(H,29,31)(H,30,33).
What are the key properties of 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one has a molecular weight of 485.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxybut-1-ynyl)-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 89344504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).