N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide

C24H30N4OS — CID 9300467

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)c1ccc(CN2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1
InChIInChI=1S/C24H30N4OS/c1-19(2)21-9-7-20(8-10-21)17-27-12-14-28(15-13-27)18-24(29)26-22-5-3-4-6-23(22)30-16-11-25/h3-10,19H,12-18H2,1-2H3,(H,26,29)
InChIKeyRQHZUTDHYOUCKG-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.18
Rot. Bonds8

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 9300467) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID9300467
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)c1ccc(CN2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1
InChIInChI=1S/C24H30N4OS/c1-19(2)21-9-7-20(8-10-21)17-27-12-14-28(15-13-27)18-24(29)26-22-5-3-4-6-23(22)30-16-11-25/h3-10,19H,12-18H2,1-2H3,(H,26,29)
InChIKeyRQHZUTDHYOUCKG-UHFFFAOYSA-N
XLogP4.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
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N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
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N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
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2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
CID 122132924
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide (CID 9300467) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide is CC(C)c1ccc(CN2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is RQHZUTDHYOUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-19(2)21-9-7-20(8-10-21)17-27-12-14-28(15-13-27)18-24(29)26-22-5-3-4-6-23(22)30-16-11-25/h3-10,19H,12-18H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 422.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9300467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).