2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide

C20H23N5OS — CID 87798799

IUPAC2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(N2CCN(c3cc[nH]c(=S)c3C#N)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-23(2)19(26)13-15-3-5-16(6-4-15)24-9-11-25(12-10-24)18-7-8-22-20(27)17(18)14-21/h3-8H,9-13H2,1-2H3,(H,22,27)
InChIKeyXYPNKMBCJCAGCV-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide

2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide (PubChem CID 87798799) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide
PubChem CID87798799
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(N2CCN(c3cc[nH]c(=S)c3C#N)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-23(2)19(26)13-15-3-5-16(6-4-15)24-9-11-25(12-10-24)18-7-8-22-20(27)17(18)14-21/h3-8H,9-13H2,1-2H3,(H,22,27)
InChIKeyXYPNKMBCJCAGCV-UHFFFAOYSA-N
XLogP2.57
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide
CID 87802818
4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 87799217
4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 87798967
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 86615180
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 69365153
4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
CID 154673176
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
N-methyl-2-(4-nitrophenyl)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 34470185
N-[2-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide
CID 110626933

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide (CID 87798799) is 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1ccc(N2CCN(c3cc[nH]c(=S)c3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
The InChIKey is XYPNKMBCJCAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-23(2)19(26)13-15-3-5-16(6-4-15)24-9-11-25(12-10-24)18-7-8-22-20(27)17(18)14-21/h3-8H,9-13H2,1-2H3,(H,22,27).
What are the key properties of 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide has a molecular weight of 381.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 87798799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).