1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide

C10H18N4O3S — CID 107497378

IUPAC1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cn(CCN)cn1
InChIInChI=1S/C10H18N4O3S/c1-18(16,17)6-2-4-12-10(15)9-7-14(5-3-11)8-13-9/h7-8H,2-6,11H2,1H3,(H,12,15)
InChIKeyNJJXNVIXKZZPDB-UHFFFAOYSA-N
MW274.35 g/mol
LogP-0.99
Rot. Bonds7

About 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide

1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide (PubChem CID 107497378) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide
PubChem CID107497378
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cn(CCN)cn1
InChIInChI=1S/C10H18N4O3S/c1-18(16,17)6-2-4-12-10(15)9-7-14(5-3-11)8-13-9/h7-8H,2-6,11H2,1H3,(H,12,15)
InChIKeyNJJXNVIXKZZPDB-UHFFFAOYSA-N
XLogP-0.99
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-N-[2-(methylsulfamoyl)ethyl]imidazole-4-carboxamide
CID 106336759
N-(2-acetamidoethyl)-1-(2-aminoethyl)imidazole-4-carboxamide
CID 107496025
1-(2-aminoethyl)-N-[4-(2-methoxyethoxy)butyl]imidazole-4-carboxamide
CID 107499702
1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide
CID 106391058
2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 107497485
1-(2-aminoethyl)-N-[3-(ethylamino)-3-oxopropyl]imidazole-4-carboxamide
CID 107499654
1-(2-aminoethyl)-N-[3-oxo-3-(propylamino)propyl]imidazole-4-carboxamide
CID 107498083
1-(2-aminoethyl)-N-(2-ethyl-2-hydroxybutyl)imidazole-4-carboxamide
CID 107498968
1-(2-aminoethyl)-N-(3-methylsulfinylbutyl)imidazole-4-carboxamide
CID 107499759
1-(2-aminoethyl)-N-(2-thiomorpholin-4-ylethyl)imidazole-4-carboxamide
CID 106325265
1-(2-aminoethyl)-N-[2-(3,5-difluorophenyl)ethyl]imidazole-4-carboxamide
CID 107498288
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
CID 107499094

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide (CID 107497378) is 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide is CS(=O)(=O)CCCNC(=O)c1cn(CCN)cn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide?
The InChIKey is NJJXNVIXKZZPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-18(16,17)6-2-4-12-10(15)9-7-14(5-3-11)8-13-9/h7-8H,2-6,11H2,1H3,(H,12,15).
What are the key properties of 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide?
1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide has a molecular weight of 274.35 g/mol, XLogP of -0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide is sourced from PubChem (CID 107497378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).