N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide

C23H33N5O3S — CID 55469758

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide
SMILESCc1cc(NC(=O)CN(C)Cc2ccc(N3CCCCC3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H33N5O3S/c1-18-14-22(28(25-18)21-10-13-32(30,31)17-21)24-23(29)16-26(2)15-19-6-8-20(9-7-19)27-11-4-3-5-12-27/h6-9,14,21H,3-5,10-13,15-17H2,1-2H3,(H,24,29)
InChIKeyJALRIOQDVWZDHF-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.61
Rot. Bonds7

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide (PubChem CID 55469758) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide
PubChem CID55469758
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide
SMILESCc1cc(NC(=O)CN(C)Cc2ccc(N3CCCCC3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H33N5O3S/c1-18-14-22(28(25-18)21-10-13-32(30,31)17-21)24-23(29)16-26(2)15-19-6-8-20(9-7-19)27-11-4-3-5-12-27/h6-9,14,21H,3-5,10-13,15-17H2,1-2H3,(H,24,29)
InChIKeyJALRIOQDVWZDHF-UHFFFAOYSA-N
XLogP2.61
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide 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-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 60500154
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55465671
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55572077
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 55469447
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55570392
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 96558546
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide
CID 55464475

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide (CID 55469758) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide is Cc1cc(NC(=O)CN(C)Cc2ccc(N3CCCCC3)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide?
The InChIKey is JALRIOQDVWZDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-18-14-22(28(25-18)21-10-13-32(30,31)17-21)24-23(29)16-26(2)15-19-6-8-20(9-7-19)27-11-4-3-5-12-27/h6-9,14,21H,3-5,10-13,15-17H2,1-2H3,(H,24,29).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide has a molecular weight of 459.62 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 55469758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).