2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C16H22N4OS3 — CID 43015668

IUPAC2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCC(C)CNc1nnc(SCC(=O)N2CCCC2c2cccs2)s1
InChIInChI=1S/C16H22N4OS3/c1-11(2)9-17-15-18-19-16(24-15)23-10-14(21)20-7-3-5-12(20)13-6-4-8-22-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,18)
InChIKeyFKVWDIDCHHRJSF-UHFFFAOYSA-N
MW382.58 g/mol
LogP4.12
Rot. Bonds7

About 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 43015668) has the molecular formula C16H22N4OS3 and a molecular weight of 382.58 g/mol. Its IUPAC name is 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID43015668
Molecular FormulaC16H22N4OS3
Molecular Weight382.58 g/mol
Exact Mass382.10
IUPAC Name2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCC(C)CNc1nnc(SCC(=O)N2CCCC2c2cccs2)s1
InChIInChI=1S/C16H22N4OS3/c1-11(2)9-17-15-18-19-16(24-15)23-10-14(21)20-7-3-5-12(20)13-6-4-8-22-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,18)
InChIKeyFKVWDIDCHHRJSF-UHFFFAOYSA-N
XLogP4.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 51934837
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94180298
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-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78799813
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-[(3-amino-4-pyridinyl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43299583
2-(4-phenylphthalazin-1-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027830
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 78672565
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813557
2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 43015668) is 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is CC(C)CNc1nnc(SCC(=O)N2CCCC2c2cccs2)s1.
What is the InChIKey of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is FKVWDIDCHHRJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS3/c1-11(2)9-17-15-18-19-16(24-15)23-10-14(21)20-7-3-5-12(20)13-6-4-8-22-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 382.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 43015668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).