2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide

C17H18F2N4O3S — CID 18571047

IUPAC2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H18F2N4O3S/c1-2-5-20-15(25)8-23-12(9-24)7-21-17(23)27-10-16(26)22-14-4-3-11(18)6-13(14)19/h2-4,6-7,24H,1,5,8-10H2,(H,20,25)(H,22,26)
InChIKeyZDKRDMQVYZKRPB-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.69
Rot. Bonds9

About 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide

2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide (PubChem CID 18571047) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
PubChem CID18571047
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC Name2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H18F2N4O3S/c1-2-5-20-15(25)8-23-12(9-24)7-21-17(23)27-10-16(26)22-14-4-3-11(18)6-13(14)19/h2-4,6-7,24H,1,5,8-10H2,(H,20,25)(H,22,26)
InChIKeyZDKRDMQVYZKRPB-UHFFFAOYSA-N
XLogP1.69
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571000
2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 41342103
2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
CID 41342100
N-(2,4-difluorophenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576427
N'-(2,4-difluorophenyl)-N-prop-2-enylpropanediamide
CID 108941329
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27548662
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 27505247
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41342372
2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 41342085
2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27486670
N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717259

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide (CID 18571047) is 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?
The InChIKey is ZDKRDMQVYZKRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c1-2-5-20-15(25)8-23-12(9-24)7-21-17(23)27-10-16(26)22-14-4-3-11(18)6-13(14)19/h2-4,6-7,24H,1,5,8-10H2,(H,20,25)(H,22,26).
What are the key properties of 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?
2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide has a molecular weight of 396.42 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 18571047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).