1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H22N6OS2 — CID 655791

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H22N6OS2/c1-28-20(13-24-22-25-18(14-31-22)16-7-3-2-4-8-16)26-27-23(28)32-15-21(30)29-12-11-17-9-5-6-10-19(17)29/h2-10,14H,11-13,15H2,1H3,(H,24,25)
InChIKeyUCPBHYJZEOLNPC-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.23
Rot. Bonds7

About 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 655791) has the molecular formula C23H22N6OS2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID655791
Molecular FormulaC23H22N6OS2
Molecular Weight462.60 g/mol
Exact Mass462.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H22N6OS2/c1-28-20(13-24-22-25-18(14-31-22)16-7-3-2-4-8-16)26-27-23(28)32-15-21(30)29-12-11-17-9-5-6-10-19(17)29/h2-10,14H,11-13,15H2,1H3,(H,24,25)
InChIKeyUCPBHYJZEOLNPC-UHFFFAOYSA-N
XLogP4.23
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1746420
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 4111713
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1617603
2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 647429
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 653847
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1006911
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557
2-({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-benzylacetamide
CID 1632798
N-(2-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1943770
2-((5-((2-aminothiazol-4-yl)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-benzylacetamide
CID 2064352

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 655791) is 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is UCPBHYJZEOLNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS2/c1-28-20(13-24-22-25-18(14-31-22)16-7-3-2-4-8-16)26-27-23(28)32-15-21(30)29-12-11-17-9-5-6-10-19(17)29/h2-10,14H,11-13,15H2,1H3,(H,24,25).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 462.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 655791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).