2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile

C15H17N3O2S — CID 63606033

IUPAC2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccccc1SCC#N
InChIInChI=1S/C15H17N3O2S/c1-15(2)14(20)17-8-9-18(15)13(19)11-5-3-4-6-12(11)21-10-7-16/h3-6H,8-10H2,1-2H3,(H,17,20)
InChIKeyPRLFAHIWKCTXKH-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.65
Rot. Bonds3

About 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile

2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile (PubChem CID 63606033) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
PubChem CID63606033
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccccc1SCC#N
InChIInChI=1S/C15H17N3O2S/c1-15(2)14(20)17-8-9-18(15)13(19)11-5-3-4-6-12(11)21-10-7-16/h3-6H,8-10H2,1-2H3,(H,17,20)
InChIKeyPRLFAHIWKCTXKH-UHFFFAOYSA-N
XLogP1.65
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
CID 66085548
4-[2-(ethylamino)benzoyl]-3,3-dimethylpiperazin-2-one
CID 63606608
3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
CID 63607589
3,3-dimethyl-4-[2-[2-(methylamino)ethyl]benzoyl]piperazin-2-one
CID 104547897
4-(2,3-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63361938
3,3-dimethyl-4-(1,2,3,4-tetrahydroquinoxaline-5-carbonyl)piperazin-2-one
CID 104615006
4-(4-benzylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863809
3,3-dimethyl-4-(quinoline-5-carbonyl)piperazin-2-one
CID 63607746
3,3-dimethyl-4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
CID 103717953
4-(2,4-dimethylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362304
3,3-dimethyl-4-(1H-pyrrole-2-carbonyl)piperazin-2-one
CID 63606368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile (CID 63606033) is 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile is CC1(C)C(=O)NCCN1C(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
The InChIKey is PRLFAHIWKCTXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2)14(20)17-8-9-18(15)13(19)11-5-3-4-6-12(11)21-10-7-16/h3-6H,8-10H2,1-2H3,(H,17,20).
What are the key properties of 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile has a molecular weight of 303.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile is sourced from PubChem (CID 63606033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).