N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C13H18F3N3OS — CID 42900932

IUPACN-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CSc1nccn1C
InChIInChI=1S/C13H18F3N3OS/c1-9(10-3-4-10)19(8-13(14,15)16)11(20)7-21-12-17-5-6-18(12)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyKHNZVBPJROKTMA-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.70
Rot. Bonds6

About N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 42900932) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID42900932
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC NameN-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CSc1nccn1C
InChIInChI=1S/C13H18F3N3OS/c1-9(10-3-4-10)19(8-13(14,15)16)11(20)7-21-12-17-5-6-18(12)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyKHNZVBPJROKTMA-UHFFFAOYSA-N
XLogP2.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 6460530
N,N-dicyclohexyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 2997942
N-cyclopropyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 4178854
N-cyclohexyl-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 39074209
1-(Azetidin-1-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
CID 40009299
1-(2,6-Dimethylpiperidin-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 4548905
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-ethylacetamide
CID 43038477
2-(1-Methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 25416725
N-[(1S)-1-cyclopropylethyl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 40093531
N-[(1R)-1-cyclopropylethyl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 40093532
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 45803341

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 42900932) is N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is CC(C1CC1)N(CC(F)(F)F)C(=O)CSc1nccn1C.
What is the InChIKey of N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KHNZVBPJROKTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-9(10-3-4-10)19(8-13(14,15)16)11(20)7-21-12-17-5-6-18(12)2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 321.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 42900932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).