cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium

C20H33N4O3S+ — CID 147092185

IUPACcyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium
SMILES[H]/N=C(\C)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)sc1[NH2+]C1CCCCC1
InChIInChI=1S/C20H32N4O3S/c1-13(21)15-12-16(28-18(15)24-14-8-6-5-7-9-14)17(25)22-10-11-23-19(26)27-20(2,3)4/h12,14,21,24H,5-11H2,1-4H3,(H,22,25)(H,23,26)/p+1/b21-13+
InChIKeyBJAPOWAXIRNVEV-FYJGNVAPSA-O
MW409.58 g/mol
LogP2.92
Rot. Bonds7

About cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium

cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium (PubChem CID 147092185) has the molecular formula C20H33N4O3S+ and a molecular weight of 409.58 g/mol. Its IUPAC name is cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium.

Molecular Properties

Compound Namecyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium
PubChem CID147092185
Molecular FormulaC20H33N4O3S+
Molecular Weight409.58 g/mol
Exact Mass409.23
IUPAC Namecyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium
SMILES[H]/N=C(\C)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)sc1[NH2+]C1CCCCC1
InChIInChI=1S/C20H32N4O3S/c1-13(21)15-12-16(28-18(15)24-14-8-6-5-7-9-14)17(25)22-10-11-23-19(26)27-20(2,3)4/h12,14,21,24H,5-11H2,1-4H3,(H,22,25)(H,23,26)/p+1/b21-13+
InChIKeyBJAPOWAXIRNVEV-FYJGNVAPSA-O
XLogP2.92
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide;molecular hydrogen
CID 176716487
5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide
CID 176716488
tert-Butyl {2-[({5-[(tert-butoxycarbonyl)amino]-3-methylthiophen-2-yl}carbonyl)(methyl)amino]ethyl}methylcarbamate
CID 86663470
tert-Butyl methyl[2-(methyl{[3-methyl-5-(methylamino)thiophen-2-yl]carbonyl}amino)ethyl]carbamate
CID 86663473
N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
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-[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
[(Z)-3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium
CID 143734440
[3-Imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium
CID 146967287

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium?
The IUPAC name of cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium (CID 147092185) is cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium.
What is the SMILES notation for cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium?
The canonical SMILES for cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium is [H]/N=C(\C)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)sc1[NH2+]C1CCCCC1.
What is the InChIKey of cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium?
The InChIKey is BJAPOWAXIRNVEV-FYJGNVAPSA-O. The full InChI is InChI=1S/C20H32N4O3S/c1-13(21)15-12-16(28-18(15)24-14-8-6-5-7-9-14)17(25)22-10-11-23-19(26)27-20(2,3)4/h12,14,21,24H,5-11H2,1-4H3,(H,22,25)(H,23,26)/p+1/b21-13+.
What are the key properties of cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium?
cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium has a molecular weight of 409.58 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium is sourced from PubChem (CID 147092185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).