1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one

C20H28N6OS — CID 30936494

IUPAC1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
SMILESCn1cnnc1SCCNC1CCN(c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C20H28N6OS/c1-24-15-22-23-20(24)28-13-9-21-16-7-11-25(12-8-16)17-4-2-5-18(14-17)26-10-3-6-19(26)27/h2,4-5,14-16,21H,3,6-13H2,1H3
InChIKeyYICZDJUZOVXQKE-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.29
Rot. Bonds7

About 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one

1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one (PubChem CID 30936494) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
PubChem CID30936494
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
SMILESCn1cnnc1SCCNC1CCN(c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C20H28N6OS/c1-24-15-22-23-20(24)28-13-9-21-16-7-11-25(12-8-16)17-4-2-5-18(14-17)26-10-3-6-19(26)27/h2,4-5,14-16,21H,3,6-13H2,1H3
InChIKeyYICZDJUZOVXQKE-UHFFFAOYSA-N
XLogP2.29
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one 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

1-[3-[4-(2-pyrazin-2-ylethylamino)piperidin-1-yl]phenyl]pyrrolidin-2-one
CID 31161169
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 154748212
1-[4-[[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino]methyl]phenyl]pyrrolidin-2-one
CID 72903842
1-[3-(cyclopropylamino)phenyl]pyrrolidin-2-one
CID 103438856
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1-phenylpiperidin-4-yl)acetamide
CID 86828694
N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26354087
1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
CID 31045053
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 132662608
1-[3-[4-[2-[(4-methyl-2-pyridinyl)amino]ethylamino]piperidin-1-yl]phenyl]imidazolidin-2-one
CID 28737781
1-(3-methylphenyl)-N-propylpiperidin-4-amine
CID 43315485
N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26277682
N-cyclooctyl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 4229482

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one (CID 30936494) is 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one is Cn1cnnc1SCCNC1CCN(c2cccc(N3CCCC3=O)c2)CC1.
What is the InChIKey of 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The InChIKey is YICZDJUZOVXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-24-15-22-23-20(24)28-13-9-21-16-7-11-25(12-8-16)17-4-2-5-18(14-17)26-10-3-6-19(26)27/h2,4-5,14-16,21H,3,6-13H2,1H3.
What are the key properties of 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one has a molecular weight of 400.55 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 30936494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).