6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide

C21H26N4O3S — CID 133383387

IUPAC6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCN(C4CCS(=O)(=O)C4)CC3)nc2)cc1
InChIInChI=1S/C21H26N4O3S/c1-16-2-5-18(6-3-16)23-21(26)17-4-7-20(22-14-17)25-11-9-24(10-12-25)19-8-13-29(27,28)15-19/h2-7,14,19H,8-13,15H2,1H3,(H,23,26)
InChIKeyHQBHYXRQXRKPDL-UHFFFAOYSA-N
MW414.53 g/mol
LogP1.95
Rot. Bonds4

About 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide

6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide (PubChem CID 133383387) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
PubChem CID133383387
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCN(C4CCS(=O)(=O)C4)CC3)nc2)cc1
InChIInChI=1S/C21H26N4O3S/c1-16-2-5-18(6-3-16)23-21(26)17-4-7-20(22-14-17)25-11-9-24(10-12-25)19-8-13-29(27,28)15-19/h2-7,14,19H,8-13,15H2,1H3,(H,23,26)
InChIKeyHQBHYXRQXRKPDL-UHFFFAOYSA-N
XLogP1.95
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-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

N-(4-methylphenyl)-6-[4-(2-methylphenyl)piperidin-1-yl]pyridine-3-carboxamide
CID 44527531
6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 133486045
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109159423
N-(4-acetamidophenyl)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152569
6-(4-but-3-ynylpiperazin-1-yl)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 133453663
N-(4-acetylphenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109653
6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 133342811
6-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 133315644
4-[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91059200
6-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133315488
N-(4-methylphenyl)-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 133383281

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide (CID 133383387) is 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(N3CCN(C4CCS(=O)(=O)C4)CC3)nc2)cc1.
What is the InChIKey of 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide?
The InChIKey is HQBHYXRQXRKPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-16-2-5-18(6-3-16)23-21(26)17-4-7-20(22-14-17)25-11-9-24(10-12-25)19-8-13-29(27,28)15-19/h2-7,14,19H,8-13,15H2,1H3,(H,23,26).
What are the key properties of 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide?
6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 133383387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).