ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde

C26H32N4O3S — CID 142919364

IUPACethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde
SMILESCCOC(=O)N1CCC(NSc2ccc(NC)c3ccccc23)CC1.Cc1ncccc1C=O
InChIInChI=1S/C19H25N3O2S.C7H7NO/c1-3-24-19(23)22-12-10-14(11-13-22)21-25-18-9-8-17(20-2)15-6-4-5-7-16(15)18;1-6-7(5-9)3-2-4-8-6/h4-9,14,20-21H,3,10-13H2,1-2H3;2-5H,1H3
InChIKeyRSSDZOCYEVCVOT-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.30
Rot. Bonds6

About ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde

ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde (PubChem CID 142919364) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde
PubChem CID142919364
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Nameethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde
SMILESCCOC(=O)N1CCC(NSc2ccc(NC)c3ccccc23)CC1.Cc1ncccc1C=O
InChIInChI=1S/C19H25N3O2S.C7H7NO/c1-3-24-19(23)22-12-10-14(11-13-22)21-25-18-9-8-17(20-2)15-6-4-5-7-16(15)18;1-6-7(5-9)3-2-4-8-6/h4-9,14,20-21H,3,10-13H2,1-2H3;2-5H,1H3
InChIKeyRSSDZOCYEVCVOT-UHFFFAOYSA-N
XLogP5.30
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde 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

ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate
CID 142919326
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
ethyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 10345358
ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 24654691
ethyl 4-[(2-methyl-4-phenylpyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 77086895
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate
CID 142919480
ethyl 4-(1H-indazole-3-carbonylamino)piperidine-1-carboxylate
CID 42477818
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde?
The IUPAC name of ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde (CID 142919364) is ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde.
What is the SMILES notation for ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde?
The canonical SMILES for ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde is CCOC(=O)N1CCC(NSc2ccc(NC)c3ccccc23)CC1.Cc1ncccc1C=O.
What is the InChIKey of ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde?
The InChIKey is RSSDZOCYEVCVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.C7H7NO/c1-3-24-19(23)22-12-10-14(11-13-22)21-25-18-9-8-17(20-2)15-6-4-5-7-16(15)18;1-6-7(5-9)3-2-4-8-6/h4-9,14,20-21H,3,10-13H2,1-2H3;2-5H,1H3.
What are the key properties of ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde?
ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde has a molecular weight of 480.63 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 142919364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).