(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone

C21H24N4O3S — CID 55881407

IUPAC(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccnc1SC1CCCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O3S/c26-21(19-9-4-10-22-20(19)29-18-7-1-2-8-18)24-13-11-23(12-14-24)16-5-3-6-17(15-16)25(27)28/h3-6,9-10,15,18H,1-2,7-8,11-14H2
InChIKeyJYBSQWIOBZAFJQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.99
Rot. Bonds5

About (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone

(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55881407) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55881407
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccnc1SC1CCCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O3S/c26-21(19-9-4-10-22-20(19)29-18-7-1-2-8-18)24-13-11-23(12-14-24)16-5-3-6-17(15-16)25(27)28/h3-6,9-10,15,18H,1-2,7-8,11-14H2
InChIKeyJYBSQWIOBZAFJQ-UHFFFAOYSA-N
XLogP3.99
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone 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-cyclopentylsulfanyl-3-pyridinyl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55911702
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2225755
(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041970
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 24628420
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 110301269
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
CID 44762994
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone (CID 55881407) is (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cccnc1SC1CCCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is JYBSQWIOBZAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-21(19-9-4-10-22-20(19)29-18-7-1-2-8-18)24-13-11-23(12-14-24)16-5-3-6-17(15-16)25(27)28/h3-6,9-10,15,18H,1-2,7-8,11-14H2.
What are the key properties of (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 412.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55881407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).