5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide

C21H35N5O2S — CID 143163397

IUPAC5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)N(C)C)C1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C8H17N3O/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-9-7-4-5-11(6-7)8(12)10(2)3/h7-8,10,14-15H,2-6H2,1H3;7,9H,4-6H2,1-3H3/b14-9+;/t;7-/m.0/s1
InChIKeyWMABNIUAYPTVGV-ONDHOGEPSA-N
MW421.61 g/mol
LogP3.65
Rot. Bonds5

About 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide

5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide (PubChem CID 143163397) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide
PubChem CID143163397
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)N(C)C)C1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C8H17N3O/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-9-7-4-5-11(6-7)8(12)10(2)3/h7-8,10,14-15H,2-6H2,1H3;7,9H,4-6H2,1-3H3/b14-9+;/t;7-/m.0/s1
InChIKeyWMABNIUAYPTVGV-ONDHOGEPSA-N
XLogP3.65
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
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-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
Cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium
CID 147092185
N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 154548456
Cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
CID 163741719
5-(cyclohexylamino)-N-[(2R)-2-(2,5-dioxoimidazolidin-1-yl)propyl]-4-ethanimidoylthiophene-2-carboxamide
CID 163841171

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide?
The IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide (CID 143163397) is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide is CN[C@H]1CCN(C(=O)N(C)C)C1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1.
What is the InChIKey of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide?
The InChIKey is WMABNIUAYPTVGV-ONDHOGEPSA-N. The full InChI is InChI=1S/C13H18N2OS.C8H17N3O/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-9-7-4-5-11(6-7)8(12)10(2)3/h7-8,10,14-15H,2-6H2,1H3;7,9H,4-6H2,1-3H3/b14-9+;/t;7-/m.0/s1.
What are the key properties of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide?
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 143163397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).