4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide

C13H23N3O3S — CID 146287752

IUPAC4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
SMILESCNC(=O)c1nc(C(C)=O)cn1COCCS(C)(C)C
InChIInChI=1S/C13H23N3O3S/c1-10(17)11-8-16(12(15-11)13(18)14-2)9-19-6-7-20(3,4)5/h8H,6-7,9H2,1-5H3,(H,14,18)
InChIKeyIKEGKGJOVQPIDM-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.11
Rot. Bonds7

About 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide

4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide (PubChem CID 146287752) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
PubChem CID146287752
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
SMILESCNC(=O)c1nc(C(C)=O)cn1COCCS(C)(C)C
InChIInChI=1S/C13H23N3O3S/c1-10(17)11-8-16(12(15-11)13(18)14-2)9-19-6-7-20(3,4)5/h8H,6-7,9H2,1-5H3,(H,14,18)
InChIKeyIKEGKGJOVQPIDM-UHFFFAOYSA-N
XLogP1.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(Methoxymethylamino)propyl]-2-(trifluoromethyl)imidazol-4-yl]ethanone
CID 134219969
1,1'-(2-Methyl-1H-imidazole-1,4-diyl)di(ethan-1-one)
CID 13804295
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone
CID 158341712
1-[2-[3-(Dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]ethanone
CID 11673157
1-(2-Ethylsulfanyl-3-methylimidazol-4-yl)ethanone
CID 21817684
1-(2-Methoxyethyl)-2-methyl-5-acetylimidazole
CID 22273536
1-(3-Butyl-2-methylimidazol-4-yl)ethanone
CID 55253970
1-(1,2-Diacetylimidazol-4-yl)ethanone
CID 67114261
1-Ethyl-2-propyl-5-acetylimidazole
CID 68686772
1-[2-Ethyl-3-(2-methoxypropan-2-yl)imidazol-4-yl]ethanone
CID 68880339
3-(Dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one
CID 68880754
3-(Dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-propylimidazol-4-yl]prop-2-en-1-one
CID 68882191

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
The IUPAC name of 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide (CID 146287752) is 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide is CNC(=O)c1nc(C(C)=O)cn1COCCS(C)(C)C.
What is the InChIKey of 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
The InChIKey is IKEGKGJOVQPIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-10(17)11-8-16(12(15-11)13(18)14-2)9-19-6-7-20(3,4)5/h8H,6-7,9H2,1-5H3,(H,14,18).
What are the key properties of 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide is sourced from PubChem (CID 146287752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).