N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide

C16H23N3OS — CID 110862464

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CCSC3)cc2)CC1
InChIInChI=1S/C16H23N3OS/c1-18-7-9-19(10-8-18)15-4-2-14(3-5-15)17-16(20)13-6-11-21-12-13/h2-5,13H,6-12H2,1H3,(H,17,20)
InChIKeyVNEQYSFSPHOERK-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.13
Rot. Bonds3

About N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide (PubChem CID 110862464) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide
PubChem CID110862464
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CCSC3)cc2)CC1
InChIInChI=1S/C16H23N3OS/c1-18-7-9-19(10-8-18)15-4-2-14(3-5-15)17-16(20)13-6-11-21-12-13/h2-5,13H,6-12H2,1H3,(H,17,20)
InChIKeyVNEQYSFSPHOERK-UHFFFAOYSA-N
XLogP2.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide 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-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 108805731
1-acetyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 110686171
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50945875
4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 20630310
2-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51176688
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
1-N-(4-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109142764
N-(4-acetamidophenyl)thiane-3-carboxamide
CID 110861474
2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 109140745
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074
N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 25344191

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide (CID 110862464) is N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide is CN1CCN(c2ccc(NC(=O)C3CCSC3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide?
The InChIKey is VNEQYSFSPHOERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-18-7-9-19(10-8-18)15-4-2-14(3-5-15)17-16(20)13-6-11-21-12-13/h2-5,13H,6-12H2,1H3,(H,17,20).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide is sourced from PubChem (CID 110862464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).