4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide

C21H32N4O3S — CID 163915572

IUPAC4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(/C=N/CCO)CC2)sc1NC1CCCOC1
InChIInChI=1S/C21H32N4O3S/c1-14(22)18-11-19(29-21(18)25-17-3-2-10-28-13-17)20(27)24-16-6-4-15(5-7-16)12-23-8-9-26/h11-12,15-17,22,25-26H,2-10,13H2,1H3,(H,24,27)/b22-14+,23-12+
InChIKeyQVYDHNINPUKZPW-MWICOAAFSA-N
MW420.58 g/mol
LogP3.08
Rot. Bonds8

About 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide

4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide (PubChem CID 163915572) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide
PubChem CID163915572
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(/C=N/CCO)CC2)sc1NC1CCCOC1
InChIInChI=1S/C21H32N4O3S/c1-14(22)18-11-19(29-21(18)25-17-3-2-10-28-13-17)20(27)24-16-6-4-15(5-7-16)12-23-8-9-26/h11-12,15-17,22,25-26H,2-10,13H2,1H3,(H,24,27)/b22-14+,23-12+
InChIKeyQVYDHNINPUKZPW-MWICOAAFSA-N
XLogP3.08
TPSA106.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
N,1-dimethylpiperidin-4-amine;4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde;morpholine-4-carbaldehyde
CID 143163377
Cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
CID 143163393
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
Ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
CID 154548453
N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 154548456
5-(cyclohexylamino)-4-ethanimidoyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 163893927
5-(cyclohexylamino)-4-ethanimidoyl-N-[4-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
CID 143163394

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide?
The IUPAC name of 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide (CID 163915572) is 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide.
What is the SMILES notation for 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide?
The canonical SMILES for 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide is [H]/N=C(\C)c1cc(C(=O)NC2CCC(/C=N/CCO)CC2)sc1NC1CCCOC1.
What is the InChIKey of 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide?
The InChIKey is QVYDHNINPUKZPW-MWICOAAFSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-14(22)18-11-19(29-21(18)25-17-3-2-10-28-13-17)20(27)24-16-6-4-15(5-7-16)12-23-8-9-26/h11-12,15-17,22,25-26H,2-10,13H2,1H3,(H,24,27)/b22-14+,23-12+.
What are the key properties of 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide?
4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide is sourced from PubChem (CID 163915572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).