cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium

C23H36N5O3S+ — CID 163741719

IUPACcyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(N3C(=O)CN(C)C3O)CC2)sc1[NH2+]C1CCCCC1
InChIInChI=1S/C23H35N5O3S/c1-14(24)18-12-19(32-22(18)26-15-6-4-3-5-7-15)21(30)25-16-8-10-17(11-9-16)28-20(29)13-27(2)23(28)31/h12,15-17,23-24,26,31H,3-11,13H2,1-2H3,(H,25,30)/p+1/b24-14+
InChIKeyLIIXGXPHIFITOE-ZVHZXABRSA-O
MW462.64 g/mol
LogP1.75
Rot. Bonds6

About cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium

cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium (PubChem CID 163741719) has the molecular formula C23H36N5O3S+ and a molecular weight of 462.64 g/mol. Its IUPAC name is cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium.

Molecular Properties

Compound Namecyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
PubChem CID163741719
Molecular FormulaC23H36N5O3S+
Molecular Weight462.64 g/mol
Exact Mass462.25
IUPAC Namecyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(N3C(=O)CN(C)C3O)CC2)sc1[NH2+]C1CCCCC1
InChIInChI=1S/C23H35N5O3S/c1-14(24)18-12-19(32-22(18)26-15-6-4-3-5-7-15)21(30)25-16-8-10-17(11-9-16)28-20(29)13-27(2)23(28)31/h12,15-17,23-24,26,31H,3-11,13H2,1-2H3,(H,25,30)/p+1/b24-14+
InChIKeyLIIXGXPHIFITOE-ZVHZXABRSA-O
XLogP1.75
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 162570394
4-ethanimidoyl-N-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136483381
5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide
CID 143163385
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide
CID 143163397
5-(cyclohexylamino)-4-ethanimidoyl-N-[4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]thiophene-2-carboxamide
CID 143163406
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
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 143163424
5-(cyclohexylamino)-N-[(2R)-2-(2,5-dioxoimidazolidin-1-yl)propyl]-4-ethanimidoylthiophene-2-carboxamide
CID 163841171
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-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]thiophene-2-carboxamide
CID 163741720

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
The IUPAC name of cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium (CID 163741719) is cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium.
What is the SMILES notation for cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
The canonical SMILES for cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium is [H]/N=C(\C)c1cc(C(=O)NC2CCC(N3C(=O)CN(C)C3O)CC2)sc1[NH2+]C1CCCCC1.
What is the InChIKey of cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
The InChIKey is LIIXGXPHIFITOE-ZVHZXABRSA-O. The full InChI is InChI=1S/C23H35N5O3S/c1-14(24)18-12-19(32-22(18)26-15-6-4-3-5-7-15)21(30)25-16-8-10-17(11-9-16)28-20(29)13-27(2)23(28)31/h12,15-17,23-24,26,31H,3-11,13H2,1-2H3,(H,25,30)/p+1/b24-14+.
What are the key properties of cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium has a molecular weight of 462.64 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium is sourced from PubChem (CID 163741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).