N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide

C21H34N4O2S — CID 154548456

IUPACN-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(CN(C)C)CC2)sc1NC1CCOCC1
InChIInChI=1S/C21H34N4O2S/c1-14(22)18-12-19(28-21(18)24-17-8-10-27-11-9-17)20(26)23-16-6-4-15(5-7-16)13-25(2)3/h12,15-17,22,24H,4-11,13H2,1-3H3,(H,23,26)/b22-14+
InChIKeyTVWFXGBPUJSCPU-HYARGMPZSA-N
MW406.60 g/mol
LogP3.58
Rot. Bonds7

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

N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide (PubChem CID 154548456) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
PubChem CID154548456
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC NameN-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(CN(C)C)CC2)sc1NC1CCOCC1
InChIInChI=1S/C21H34N4O2S/c1-14(22)18-12-19(28-21(18)24-17-8-10-27-11-9-17)20(26)23-16-6-4-15(5-7-16)13-25(2)3/h12,15-17,22,24H,4-11,13H2,1-3H3,(H,23,26)/b22-14+
InChIKeyTVWFXGBPUJSCPU-HYARGMPZSA-N
XLogP3.58
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide
CID 131954033
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-piperidin-4-ylthiophene-3-carboxamide
CID 131954035
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-3-carboxamide
CID 131954036
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]thiophene-2-carboxamide
CID 131954010
N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
4-ethanimidoyl-N-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136483381
N,1-dimethylpiperidin-4-amine;4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde;morpholine-4-carbaldehyde
CID 143163377
5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide
CID 143163385
Cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
CID 143163393
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide
CID 143163397
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thiophene-2-carboxamide
CID 143163412
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide (CID 154548456) is N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide is [H]/N=C(\C)c1cc(C(=O)NC2CCC(CN(C)C)CC2)sc1NC1CCOCC1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide?
The InChIKey is TVWFXGBPUJSCPU-HYARGMPZSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-14(22)18-12-19(28-21(18)24-17-8-10-27-11-9-17)20(26)23-16-6-4-15(5-7-16)13-25(2)3/h12,15-17,22,24H,4-11,13H2,1-3H3,(H,23,26)/b22-14+.
What are the key properties of N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide?
N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide has a molecular weight of 406.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide is sourced from PubChem (CID 154548456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).