2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C24H27N3O2S — CID 112800468

IUPAC2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)CSc3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c1-29-21-8-5-19(6-9-21)23(16-25)26-11-13-27(14-12-26)24(28)17-30-22-10-7-18-3-2-4-20(18)15-22/h5-10,15,23H,2-4,11-14,17H2,1H3
InChIKeyXWILDZDFWVMTDP-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 112800468) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID112800468
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)CSc3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c1-29-21-8-5-19(6-9-21)23(16-25)26-11-13-27(14-12-26)24(28)17-30-22-10-7-18-3-2-4-20(18)15-22/h5-10,15,23H,2-4,11-14,17H2,1H3
InChIKeyXWILDZDFWVMTDP-UHFFFAOYSA-N
XLogP3.69
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile with MolForge

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51184678
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 38575123
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 46816981
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 78823954
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349824
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-morpholin-4-ylethanone
CID 60652352
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 42281059
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 55376825
1-[cyano-(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817743

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 112800468) is 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)CSc3ccc4c(c3)CCC4)CC2)cc1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is XWILDZDFWVMTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-29-21-8-5-19(6-9-21)23(16-25)26-11-13-27(14-12-26)24(28)17-30-22-10-7-18-3-2-4-20(18)15-22/h5-10,15,23H,2-4,11-14,17H2,1H3.
What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 421.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 112800468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).