5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol

C21H36N4O3S — CID 143163407

IUPAC5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol
SMILESCNCC=O.OC1CCNCC1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C5H11NO.C3H7NO/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;7-5-1-3-6-4-2-5;1-4-2-3-5/h7-8,10,14-15H,2-6H2,1H3;5-7H,1-4H2;3-4H,2H2,1H3/b14-9+;;
InChIKeyKKEGZGBPUYAPCB-CAJRCRMVSA-N
MW424.61 g/mol
LogP2.83
Rot. Bonds6

About 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol

5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol (PubChem CID 143163407) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol.

Molecular Properties

Compound Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol
PubChem CID143163407
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol
SMILESCNCC=O.OC1CCNCC1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C5H11NO.C3H7NO/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;7-5-1-3-6-4-2-5;1-4-2-3-5/h7-8,10,14-15H,2-6H2,1H3;5-7H,1-4H2;3-4H,2H2,1H3/b14-9+;;
InChIKeyKKEGZGBPUYAPCB-CAJRCRMVSA-N
XLogP2.83
TPSA114.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol 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-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid
CID 143163411
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 143163424
5-(cyclohexylamino)-4-ethanimidoyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 163893927
Cyclohexyl-[3-ethanimidoyl-5-[[4-(4-hydroxypiperidin-1-yl)phenyl]carbamoyl]thiophen-2-yl]azanium
CID 164067067
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde
CID 143163376
4-Ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde
CID 143163378
5-(cyclohexylamino)-4-ethanimidoyl-N-[4-(4-hydroxypiperidin-1-yl)phenyl]thiophene-2-carboxamide
CID 164067068

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol?
The IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol (CID 143163407) is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol.
What is the SMILES notation for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol?
The canonical SMILES for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol is CNCC=O.OC1CCNCC1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1.
What is the InChIKey of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol?
The InChIKey is KKEGZGBPUYAPCB-CAJRCRMVSA-N. The full InChI is InChI=1S/C13H18N2OS.C5H11NO.C3H7NO/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;7-5-1-3-6-4-2-5;1-4-2-3-5/h7-8,10,14-15H,2-6H2,1H3;5-7H,1-4H2;3-4H,2H2,1H3/b14-9+;;.
What are the key properties of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol?
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol has a molecular weight of 424.61 g/mol, XLogP of 2.83, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol is sourced from PubChem (CID 143163407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).