1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone

C22H22N2O2S — CID 51535285

IUPAC1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3c4ccccc4C[C@@H]3C)cs2)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-7-9-19(10-8-15)26-13-21-23-18(14-27-21)12-22(25)24-16(2)11-17-5-3-4-6-20(17)24/h3-10,14,16H,11-13H2,1-2H3/t16-/m0/s1
InChIKeyYGQSKNRSRARHPC-INIZCTEOSA-N
MW378.50 g/mol
LogP4.55
Rot. Bonds5

About 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 51535285) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID51535285
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3c4ccccc4C[C@@H]3C)cs2)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-7-9-19(10-8-15)26-13-21-23-18(14-27-21)12-22(25)24-16(2)11-17-5-3-4-6-20(17)24/h3-10,14,16H,11-13H2,1-2H3/t16-/m0/s1
InChIKeyYGQSKNRSRARHPC-INIZCTEOSA-N
XLogP4.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 29452795
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 46653685
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 110484549
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
CID 122140450
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42979604
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679760
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080997
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080998
2-methylpropyl N-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16884025
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 110651148

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone (CID 51535285) is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone is Cc1ccc(OCc2nc(CC(=O)N3c4ccccc4C[C@@H]3C)cs2)cc1.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is YGQSKNRSRARHPC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-7-9-19(10-8-15)26-13-21-23-18(14-27-21)12-22(25)24-16(2)11-17-5-3-4-6-20(17)24/h3-10,14,16H,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 51535285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).