2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C18H19FN4OS2 — CID 2161188

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C18H19FN4OS2/c1-11-9-15(16(24)10-25-18-22-21-17(20)26-18)12(2)23(11)8-7-13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21)
InChIKeyCOLPEPUIHDKUNM-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.90
Rot. Bonds7

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2161188) has the molecular formula C18H19FN4OS2 and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2161188
Molecular FormulaC18H19FN4OS2
Molecular Weight390.51 g/mol
Exact Mass390.10
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C18H19FN4OS2/c1-11-9-15(16(24)10-25-18-22-21-17(20)26-18)12(2)23(11)8-7-13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21)
InChIKeyCOLPEPUIHDKUNM-UHFFFAOYSA-N
XLogP3.90
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8229332
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1236431
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1288791
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2084585
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085296
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2125848
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532010
4-[3-[2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2535416
1-[1-(3-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2630328
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2998194
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2998358

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2161188) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is COLPEPUIHDKUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS2/c1-11-9-15(16(24)10-25-18-22-21-17(20)26-18)12(2)23(11)8-7-13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 390.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2161188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).