(2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C10H14F3N3O2S — CID 96568411

IUPAC(2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1ncc(CO)n1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-6(8(18)15-5-10(11,12)13)19-9-14-3-7(4-17)16(9)2/h3,6,17H,4-5H2,1-2H3,(H,15,18)/t6-/m0/s1
InChIKeyANAKNRUWAASDBR-LURJTMIESA-N
MW297.30 g/mol
LogP1.07
Rot. Bonds5

About (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 96568411) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID96568411
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1ncc(CO)n1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-6(8(18)15-5-10(11,12)13)19-9-14-3-7(4-17)16(9)2/h3,6,17H,4-5H2,1-2H3,(H,15,18)/t6-/m0/s1
InChIKeyANAKNRUWAASDBR-LURJTMIESA-N
XLogP1.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 96568411) is (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Sc1ncc(CO)n1C)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is ANAKNRUWAASDBR-LURJTMIESA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-6(8(18)15-5-10(11,12)13)19-9-14-3-7(4-17)16(9)2/h3,6,17H,4-5H2,1-2H3,(H,15,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 297.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 96568411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).