2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide

C16H17F3N4O3S — CID 18570876

IUPAC2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O3S/c1-20-13(25)7-23-12(8-24)6-21-15(23)27-9-14(26)22-11-4-2-10(3-5-11)16(17,18)19/h2-6,24H,7-9H2,1H3,(H,20,25)(H,22,26)
InChIKeyZOTWCBQGHCDGSM-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.87
Rot. Bonds7

About 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide

2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide (PubChem CID 18570876) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
PubChem CID18570876
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O3S/c1-20-13(25)7-23-12(8-24)6-21-15(23)27-9-14(26)22-11-4-2-10(3-5-11)16(17,18)19/h2-6,24H,7-9H2,1H3,(H,20,25)(H,22,26)
InChIKeyZOTWCBQGHCDGSM-UHFFFAOYSA-N
XLogP1.87
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 22576504
2-[5-(hydroxymethyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]acetamide
CID 18571160
2-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 27532498
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
CID 41342100
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
2-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide
CID 41341925
ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 41341954
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
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide
CID 41342053
N-cyclopentyl-2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571102

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide (CID 18570876) is 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide?
The InChIKey is ZOTWCBQGHCDGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-20-13(25)7-23-12(8-24)6-21-15(23)27-9-14(26)22-11-4-2-10(3-5-11)16(17,18)19/h2-6,24H,7-9H2,1H3,(H,20,25)(H,22,26).
What are the key properties of 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide?
2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide has a molecular weight of 402.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 18570876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).