N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline

C23H26N4O2S — CID 24893362

IUPACN-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C=NN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-18-23(19(2)27(25-18)22-13-14-30(28,29)17-22)15-24-26(21-11-7-4-8-12-21)16-20-9-5-3-6-10-20/h3-12,15,22H,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyROCXYSISBZKKFL-JOCHJYFZSA-N
MW422.55 g/mol
LogP3.90
Rot. Bonds6

About N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline

N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline (PubChem CID 24893362) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
PubChem CID24893362
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C=NN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-18-23(19(2)27(25-18)22-13-14-30(28,29)17-22)15-24-26(21-11-7-4-8-12-21)16-20-9-5-3-6-10-20/h3-12,15,22H,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyROCXYSISBZKKFL-JOCHJYFZSA-N
XLogP3.90
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline 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

3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea
CID 9148003
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
(3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one
CID 9147420
3-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 9153502
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
CID 9144023
3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45115458
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 9143233

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline?
The IUPAC name of N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline (CID 24893362) is N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline.
What is the SMILES notation for N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline?
The canonical SMILES for N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C=NN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline?
The InChIKey is ROCXYSISBZKKFL-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-18-23(19(2)27(25-18)22-13-14-30(28,29)17-22)15-24-26(21-11-7-4-8-12-21)16-20-9-5-3-6-10-20/h3-12,15,22H,13-14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline?
N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline has a molecular weight of 422.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline is sourced from PubChem (CID 24893362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).