2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide

C23H29N3O3S — CID 56576000

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCC1CCN(c2ccc(NC(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)cc2)C1
InChIInChI=1S/C23H29N3O3S/c1-18-11-12-26(17-18)21-9-7-20(8-10-21)24-23(27)22(19-5-3-2-4-6-19)25-13-15-30(28,29)16-14-25/h2-10,18,22H,11-17H2,1H3,(H,24,27)
InChIKeyWGJCITNGVMZJEP-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.94
Rot. Bonds5

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide (PubChem CID 56576000) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide
PubChem CID56576000
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCC1CCN(c2ccc(NC(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)cc2)C1
InChIInChI=1S/C23H29N3O3S/c1-18-11-12-26(17-18)21-9-7-20(8-10-21)24-23(27)22(19-5-3-2-4-6-19)25-13-15-30(28,29)16-14-25/h2-10,18,22H,11-17H2,1H3,(H,24,27)
InChIKeyWGJCITNGVMZJEP-UHFFFAOYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide 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-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 56573573
N-[4-(4-methylpiperidin-1-yl)phenyl]-2,2-diphenylacetamide
CID 19629747
2-benzhydryloxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56556328
N-(4-acetamido-3-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56505439
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-phenylacetamide
CID 56505304
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
1-(2-anilino-2-oxo-1-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 119907322
2-(3,5-dimethylpiperidin-1-yl)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 4130031
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 56559267
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 30639724
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide (CID 56576000) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide is CC1CCN(c2ccc(NC(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)cc2)C1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The InChIKey is WGJCITNGVMZJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-18-11-12-26(17-18)21-9-7-20(8-10-21)24-23(27)22(19-5-3-2-4-6-19)25-13-15-30(28,29)16-14-25/h2-10,18,22H,11-17H2,1H3,(H,24,27).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 427.57 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 56576000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).