2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C19H27N3OS2 — CID 94180298

IUPAC2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESCc1nc(SCC(=O)N2CCC[C@H]2c2cccs2)n(CC(C)C)c1C
InChIInChI=1S/C19H27N3OS2/c1-13(2)11-22-15(4)14(3)20-19(22)25-12-18(23)21-9-5-7-16(21)17-8-6-10-24-17/h6,8,10,13,16H,5,7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyVIGLUWSYSKLZPF-INIZCTEOSA-N
MW377.58 g/mol
LogP4.67
Rot. Bonds6

About 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 94180298) has the molecular formula C19H27N3OS2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID94180298
Molecular FormulaC19H27N3OS2
Molecular Weight377.58 g/mol
Exact Mass377.16
IUPAC Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESCc1nc(SCC(=O)N2CCC[C@H]2c2cccs2)n(CC(C)C)c1C
InChIInChI=1S/C19H27N3OS2/c1-13(2)11-22-15(4)14(3)20-19(22)25-12-18(23)21-9-5-7-16(21)17-8-6-10-24-17/h6,8,10,13,16H,5,7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyVIGLUWSYSKLZPF-INIZCTEOSA-N
XLogP4.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone
CID 60519470
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78799813
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027797
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43015668
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027829
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813557
2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 64914478
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43299583

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 94180298) is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is Cc1nc(SCC(=O)N2CCC[C@H]2c2cccs2)n(CC(C)C)c1C.
What is the InChIKey of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is VIGLUWSYSKLZPF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3OS2/c1-13(2)11-22-15(4)14(3)20-19(22)25-12-18(23)21-9-5-7-16(21)17-8-6-10-24-17/h6,8,10,13,16H,5,7,9,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 377.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 94180298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).