2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile

C18H25N3OS — CID 122132924

IUPAC2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
SMILESCC(C)c1ccc(CN2CCN(C(=O)CSCC#N)CC2)cc1
InChIInChI=1S/C18H25N3OS/c1-15(2)17-5-3-16(4-6-17)13-20-8-10-21(11-9-20)18(22)14-23-12-7-19/h3-6,15H,8-14H2,1-2H3
InChIKeyHVLRENXNTKZSOA-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.71
Rot. Bonds6

About 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile

2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile (PubChem CID 122132924) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
PubChem CID122132924
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
SMILESCC(C)c1ccc(CN2CCN(C(=O)CSCC#N)CC2)cc1
InChIInChI=1S/C18H25N3OS/c1-15(2)17-5-3-16(4-6-17)13-20-8-10-21(11-9-20)18(22)14-23-12-7-19/h3-6,15H,8-14H2,1-2H3
InChIKeyHVLRENXNTKZSOA-UHFFFAOYSA-N
XLogP2.71
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60676643
1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 9300467
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 8723472
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78792622
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55357655
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile (CID 122132924) is 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile is CC(C)c1ccc(CN2CCN(C(=O)CSCC#N)CC2)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile?
The InChIKey is HVLRENXNTKZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-15(2)17-5-3-16(4-6-17)13-20-8-10-21(11-9-20)18(22)14-23-12-7-19/h3-6,15H,8-14H2,1-2H3.
What are the key properties of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile?
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile has a molecular weight of 331.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile is sourced from PubChem (CID 122132924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).