2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide

C18H22N4O4S — CID 41342100

IUPAC2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C18H22N4O4S/c1-3-8-19-16(24)10-22-14(11-23)9-20-18(22)27-12-17(25)21-13-4-6-15(26-2)7-5-13/h3-7,9,23H,1,8,10-12H2,2H3,(H,19,24)(H,21,25)
InChIKeyGNHLXYIFZMXDSY-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.42
Rot. Bonds10

About 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide

2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide (PubChem CID 41342100) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
PubChem CID41342100
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C18H22N4O4S/c1-3-8-19-16(24)10-22-14(11-23)9-20-18(22)27-12-17(25)21-13-4-6-15(26-2)7-5-13/h3-7,9,23H,1,8,10-12H2,2H3,(H,19,24)(H,21,25)
InChIKeyGNHLXYIFZMXDSY-UHFFFAOYSA-N
XLogP1.42
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 41342103
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22576392
N-(4-ethoxyphenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576394
2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 18571047
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-ethylacetamide
CID 41341950
ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 41341954
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
CID 18570876
N-(3-acetamidophenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 24793674
2-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 27532498

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide (CID 41342100) is 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide?
The InChIKey is GNHLXYIFZMXDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-8-19-16(24)10-22-14(11-23)9-20-18(22)27-12-17(25)21-13-4-6-15(26-2)7-5-13/h3-7,9,23H,1,8,10-12H2,2H3,(H,19,24)(H,21,25).
What are the key properties of 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide?
2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide has a molecular weight of 390.47 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 41342100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).